1-acetyl-N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide

C27H34N4O3 — CID 23856588

IUPAC1-acetyl-N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
SMILESCC(=O)N1c2ccc(C(=O)NCC3CCCC(CN)C3)cc2NC(=O)CC1c1ccc(C)cc1
InChIInChI=1S/C27H34N4O3/c1-17-6-8-21(9-7-17)25-14-26(33)30-23-13-22(10-11-24(23)31(25)18(2)32)27(34)29-16-20-5-3-4-19(12-20)15-28/h6-11,13,19-20,25H,3-5,12,14-16,28H2,1-2H3,(H,29,34)(H,30,33)
InChIKeyGNAOPWFRBAFPPL-UHFFFAOYSA-N
MW462.59 g/mol
LogP3.93
Rot. Bonds5

About 1-acetyl-N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide

1-acetyl-N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide (PubChem CID 23856588) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is 1-acetyl-N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
PubChem CID23856588
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name1-acetyl-N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
SMILESCC(=O)N1c2ccc(C(=O)NCC3CCCC(CN)C3)cc2NC(=O)CC1c1ccc(C)cc1
InChIInChI=1S/C27H34N4O3/c1-17-6-8-21(9-7-17)25-14-26(33)30-23-13-22(10-11-24(23)31(25)18(2)32)27(34)29-16-20-5-3-4-19(12-20)15-28/h6-11,13,19-20,25H,3-5,12,14-16,28H2,1-2H3,(H,29,34)(H,30,33)
InChIKeyGNAOPWFRBAFPPL-UHFFFAOYSA-N
XLogP3.93
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(4-methoxybenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23934509
1-acetyl-N-(2-aminocyclohexyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23852140
N-[[3-(aminomethyl)cyclohexyl]methyl]-2-cyclohexyl-1-(3-methoxybenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23909863
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-(2-aminocyclohexyl)-1-(cyclopropanecarbonyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23851572
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
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-[[3-(aminomethyl)cyclohexyl]methyl]-4-benzamido-3-methylbenzamide
CID 23994184
1-(cyclohexanecarbonyl)-7-(1,4-diazepane-1-carbonyl)-2-(4-methylphenyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 23885171
N-[5-[[3-(aminomethyl)cyclohexyl]methylcarbamoyl]-2-methylphenyl]pyridine-3-carboxamide
CID 23912725
N-(2-aminocyclohexyl)-4-oxo-2-phenyl-1-(2-phenylacetyl)-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23879925

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
The IUPAC name of 1-acetyl-N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide (CID 23856588) is 1-acetyl-N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide.
What is the SMILES notation for 1-acetyl-N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
The canonical SMILES for 1-acetyl-N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide is CC(=O)N1c2ccc(C(=O)NCC3CCCC(CN)C3)cc2NC(=O)CC1c1ccc(C)cc1.
What is the InChIKey of 1-acetyl-N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
The InChIKey is GNAOPWFRBAFPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-17-6-8-21(9-7-17)25-14-26(33)30-23-13-22(10-11-24(23)31(25)18(2)32)27(34)29-16-20-5-3-4-19(12-20)15-28/h6-11,13,19-20,25H,3-5,12,14-16,28H2,1-2H3,(H,29,34)(H,30,33).
What are the key properties of 1-acetyl-N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
1-acetyl-N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide has a molecular weight of 462.59 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[[3-(aminomethyl)cyclohexyl]methyl]-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide is sourced from PubChem (CID 23856588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).