N-(3-amino-2,2-dimethylpropyl)-1-(2,4-dichlorobenzoyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide

C29H30Cl2N4O3 — CID 23742178

IUPACN-(3-amino-2,2-dimethylpropyl)-1-(2,4-dichlorobenzoyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
SMILESCc1ccc(C2CC(=O)Nc3cc(C(=O)NCC(C)(C)CN)ccc3N2C(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C29H30Cl2N4O3/c1-17-4-6-18(7-5-17)25-14-26(36)34-23-12-19(27(37)33-16-29(2,3)15-32)8-11-24(23)35(25)28(38)21-10-9-20(30)13-22(21)31/h4-13,25H,14-16,32H2,1-3H3,(H,33,37)(H,34,36)
InChIKeyWXXDEKXLZSOSNJ-UHFFFAOYSA-N
MW553.49 g/mol
LogP5.75
Rot. Bonds6

About N-(3-amino-2,2-dimethylpropyl)-1-(2,4-dichlorobenzoyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide

N-(3-amino-2,2-dimethylpropyl)-1-(2,4-dichlorobenzoyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide (PubChem CID 23742178) has the molecular formula C29H30Cl2N4O3 and a molecular weight of 553.49 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-1-(2,4-dichlorobenzoyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-1-(2,4-dichlorobenzoyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
PubChem CID23742178
Molecular FormulaC29H30Cl2N4O3
Molecular Weight553.49 g/mol
Exact Mass552.17
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-1-(2,4-dichlorobenzoyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
SMILESCc1ccc(C2CC(=O)Nc3cc(C(=O)NCC(C)(C)CN)ccc3N2C(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C29H30Cl2N4O3/c1-17-4-6-18(7-5-17)25-14-26(36)34-23-12-19(27(37)33-16-29(2,3)15-32)8-11-24(23)35(25)28(38)21-10-9-20(30)13-22(21)31/h4-13,25H,14-16,32H2,1-3H3,(H,33,37)(H,34,36)
InChIKeyWXXDEKXLZSOSNJ-UHFFFAOYSA-N
XLogP5.75
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.49
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-(3-amino-2,2-dimethylpropyl)-1-(2,4-dichlorobenzoyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-amino-2,2-dimethylpropyl)-1-[4-(dimethylamino)benzoyl]-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23851933
N-(3-amino-2,2-dimethylpropyl)-1-(4-chlorobenzoyl)-3-oxo-2,4-dihydroquinoxaline-6-carboxamide
CID 23824577
N-(3-amino-2,2-dimethylpropyl)-2-(2,4-dichlorophenyl)-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxamide
CID 23910431
N-(3-amino-2,2-dimethylpropyl)-2-cyclohexyl-1-(3,4-difluorobenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23933101
1-acetyl-N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23856588
N-(2-aminoethyl)-1-(cyclopropanecarbonyl)-2-(4-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23736259
N-(2-aminocyclohexyl)-2-(4-methylphenyl)-4-oxo-1-(2-phenylacetyl)-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23857381
N-(4-aminocyclohexyl)-1-(3-cyclopentylpropanoyl)-2-(2,4-dichlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23991038
7-(1,4-diazepane-1-carbonyl)-2-(2,4-dichlorophenyl)-1-(3,3-dimethylbutanoyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 23996433
N-(3-amino-2,2-dimethylpropyl)-2-butan-2-yl-1-(cyclopropanecarbonyl)-3-oxo-2,4-dihydroquinoxaline-6-carboxamide
CID 23903118
N-(2-aminocyclohexyl)-1-(cyclopropanecarbonyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23851572
N-(4-aminocyclohexyl)-1-(2,4-dichlorobenzoyl)-3-oxo-2,4-dihydroquinoxaline-6-carboxamide
CID 23963190

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-1-(2,4-dichlorobenzoyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-1-(2,4-dichlorobenzoyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide (CID 23742178) is N-(3-amino-2,2-dimethylpropyl)-1-(2,4-dichlorobenzoyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-1-(2,4-dichlorobenzoyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-1-(2,4-dichlorobenzoyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide is Cc1ccc(C2CC(=O)Nc3cc(C(=O)NCC(C)(C)CN)ccc3N2C(=O)c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-1-(2,4-dichlorobenzoyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
The InChIKey is WXXDEKXLZSOSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N4O3/c1-17-4-6-18(7-5-17)25-14-26(36)34-23-12-19(27(37)33-16-29(2,3)15-32)8-11-24(23)35(25)28(38)21-10-9-20(30)13-22(21)31/h4-13,25H,14-16,32H2,1-3H3,(H,33,37)(H,34,36).
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-1-(2,4-dichlorobenzoyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
N-(3-amino-2,2-dimethylpropyl)-1-(2,4-dichlorobenzoyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide has a molecular weight of 553.49 g/mol, XLogP of 5.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylpropyl)-1-(2,4-dichlorobenzoyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide is sourced from PubChem (CID 23742178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).