IUPAC name
2-[benzyl(phenyl)amino]ethyl 5-(5,5-dimethyl-2-oxo-1,3,2λ
SMILES
CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1
Compound class
;
Therapeutic area
For the treatment of hypertension.
Common name
Efonidipine
IUPAC name
2-[benzyl(phenyl)amino]ethyl 5-(5,5-dimethyl-2-oxo-1,3,2λ
SMILES
CC1=C(C(C2=CC=CC(=C2)[N+]([O-])=O)C(=C(C)N1)P1(=O)OCC(C)(C)CO1)C(=O)OCCN(CC1=CC=CC=C1)C1=CC=CC=C1
INCHI
InChI=1S/C34H38N3O7P/c1-24-30(33(38)42-19-18-36(28-15-9-6-10-16-28)21-26-12-7-5-8-13-26)31(27-14-11-17-29(20-27)37(39)40)32(25(2)35-24)45(41)43-22-34(3,4)23-44-45/h5-17,20,31,35H,18-19,21-23H2,1-4H3
FORMULA
C34H38N3O7P
Common name
Efonidipine
IUPAC name
2-[benzyl(phenyl)amino]ethyl 5-(5,5-dimethyl-2-oxo-1,3,2λ
Molecular weight
631.655
clogP
4.451
clogS
-8.230
HBond Acceptor
8
HBond Donor
1
Total Polar Surface Area
128.91
Number of Rings
5
Rotatable Bond
11
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00023 | toluene |
|
c1(ccccc1)C | 0.1268 |
| FDBF00049 | N-methylaniline |
|
CNc1ccccc1 | 0.0076 |
| FDBF00066 | N-methylmethanamine |
|
N(C)C | 0.0914 |
| FDBF00068 | N-methylethanamine |
|
N(CC)C | 0.0429 |
| FDBF04313 | ethyl 2,6-dimethylpyridine-3-carboxylate |
|
CCOC(=O)c1ccc(nc1C)C | 0.0003 |
| FDBF04314 | 2-hydroxy-5,5-dimethyl-1,3,2-dioxaphosphinane |
|
P1(OCC(CO1)(C)C)O | 0.0003 |
| FDBF04315 | 2,6-dimethylpyridine-3-carboxylic acid |
|
O=C(O)c1ccc(nc1C)C | 0.0003 |
18 ,
2
