
IUPAC name
(2R)-2-{2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl}-1-methylpyrrolidine
SMILES
CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
Compound class
Anti-Allergic Agents; Antipruritics; Histamine H1 Antagonists; Respiratory System; Dermatologicals; Antipruritics, Incl. Antihistamines, Anesthetics, Etc.; Antihistamines for Topical Use; Aminoalkyl Ethers; Antihistamines for Systemic Use; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors;
Therapeutic area
For the relief of symptoms associated with allergic rhinitis such as sneezing, rhinorrhea, pruritus and acrimation. Also for the management of mild, uncomplicated allergic skin manifestations of urticaria and angioedema. Used as self-medication for temporary relief of symptoms associated with the common cold.
Common name
Clemastine
IUPAC name
(2R)-2-{2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl}-1-methylpyrrolidine
SMILES
CN1CCC[C@@H]1CCO[C@](C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1
INCHI
InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-/m1/s1
FORMULA
C21H26ClNO

Common name
Clemastine
IUPAC name
(2R)-2-{2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl}-1-methylpyrrolidine
Molecular weight
343.890
clogP
5.146
clogS
-5.720
HBond Acceptor
2
HBond Donor
0
Total Polar Surface Area
12.47
Number of Rings
3
Rotatable Bond
6
Drug ID | Common name | Structure CAS | SMILE | Frequency |
---|---|---|---|---|
FDBF00005 | benzene |
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c1ccccc1 | 0.2824 |
FDBF00016 | chlorobenzene |
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c1ccc(cc1)Cl | 0.0718 |
FDBF00041 | ethanol |
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CCO | 0.1474 |
FDBF00209 | 1-methylpyrrolidine |
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N1(CCCC1)C | 0.0076 |
FDBF00380 | (2S)-1,2-dimethylpyrrolidine |
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CC1N(CCC1)C | 0.0010 |
FDBF00601 | (1S)-1-(4-chlorophenyl)ethanol |
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OC(c1ccc(cc1)Cl)C | 0.0003 |
FDBF00603 | ethoxyethane |
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O(CC)CC | 0.0058 |
FDBF00604 | 1-chloro-4-[(1S)-1-methoxyethyl]benzene |
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O(C(c1ccc(cc1)Cl)C)C | 0.0003 |
FDBF00605 | [(1R)-1-methoxyethyl]benzene |
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O(C(C)c1ccccc1)C | 0.0010 |
FDBF00607 | [(1R)-1-ethoxyethyl]benzene |
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O(C(C)c1ccccc1)CC | 0.0007 |