IUPAC name
4-{2-[(6-{[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino}hexyl)amino]-1-hydroxyethyl}benzene-1,2-diol
SMILES
OC(CNCCCCCCNCC(O)C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C=C1
Compound class
Adrenergic beta-2 Receptor Agonists; Bronchodilator Agents; Tocolytic Agents; Respiratory System; Drugs for Obstructive Airway Diseases; Selective Beta-2-Adrenoreceptor Agonists; Adrenergics, Inhalants; Adrenergics for Systemic Use;
Therapeutic area
Common name
Hexoprenaline
IUPAC name
4-{2-[(6-{[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino}hexyl)amino]-1-hydroxyethyl}benzene-1,2-diol
SMILES
OC(CNCCCCCCNCC(O)C1=CC(O)=C(O)C=C1)C1=CC(O)=C(O)C=C1
INCHI
InChI=1S/C22H32N2O6/c25-17-7-5-15(11-19(17)27)21(29)13-23-9-3-1-2-4-10-24-14-22(30)16-6-8-18(26)20(28)12-16/h5-8,11-12,21-30H,1-4,9-10,13-14H2
FORMULA
C22H32N2O6
Common name
Hexoprenaline
IUPAC name
4-{2-[(6-{[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino}hexyl)amino]-1-hydroxyethyl}benzene-1,2-diol
Molecular weight
420.499
clogP
2.336
clogS
-3.899
HBond Acceptor
6
HBond Donor
8
Total Polar Surface Area
145.44
Number of Rings
2
Rotatable Bond
13
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00030 | butan-1-amine |
|
C(CCN)C | 0.0106 |
| FDBF00066 | N-methylmethanamine |
|
N(C)C | 0.0914 |
| FDBF00067 | butane |
|
CCCC | 0.0680 |
| FDBF00068 | N-methylethanamine |
|
N(CC)C | 0.0429 |
| FDBF00069 | N-methylpropan-1-amine |
|
N(CCC)C | 0.0148 |
| FDBF00072 | N-methylbutan-1-amine |
|
N(CCCC)C | 0.0034 |
| FDBF00081 | pentane |
|
CCCCC | 0.0316 |
