1-acetyl-N-(2-aminocyclohexyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide

C25H30N4O3 — CID 23852140

IUPAC1-acetyl-N-(2-aminocyclohexyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
SMILESCC(=O)N1c2ccc(C(=O)NC3CCCCC3N)cc2NC(=O)CC1c1ccc(C)cc1
InChIInChI=1S/C25H30N4O3/c1-15-7-9-17(10-8-15)23-14-24(31)27-21-13-18(11-12-22(21)29(23)16(2)30)25(32)28-20-6-4-3-5-19(20)26/h7-13,19-20,23H,3-6,14,26H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyBONSAXASYLXLOA-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.43
Rot. Bonds3

About 1-acetyl-N-(2-aminocyclohexyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide

1-acetyl-N-(2-aminocyclohexyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide (PubChem CID 23852140) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-acetyl-N-(2-aminocyclohexyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-(2-aminocyclohexyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
PubChem CID23852140
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name1-acetyl-N-(2-aminocyclohexyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
SMILESCC(=O)N1c2ccc(C(=O)NC3CCCCC3N)cc2NC(=O)CC1c1ccc(C)cc1
InChIInChI=1S/C25H30N4O3/c1-15-7-9-17(10-8-15)23-14-24(31)27-21-13-18(11-12-22(21)29(23)16(2)30)25(32)28-20-6-4-3-5-19(20)26/h7-13,19-20,23H,3-6,14,26H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyBONSAXASYLXLOA-UHFFFAOYSA-N
XLogP3.43
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-aminocyclohexyl)-1-(cyclopropanecarbonyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23851572
N-(2-aminocyclohexyl)-2-(4-methylphenyl)-4-oxo-1-(2-phenylacetyl)-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23857381
N-(2-aminocyclohexyl)-4-oxo-2-phenyl-1-(2-phenylacetyl)-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23879925
N-(2-aminocyclohexyl)-1-(4-nitrobenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23852395
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-aminocyclohexyl)-4-oxo-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxamide
CID 23848197
N-(2-aminocyclohexyl)-4-methylbenzamide
CID 61037352
N-(2-aminocyclohexyl)-2-oxo-1,3-dihydroindole-6-carboxamide
CID 102711439
N-(2-aminocyclohexyl)-1-(4-tert-butylbenzoyl)-3-oxo-2,4-dihydroquinoxaline-6-carboxamide
CID 23849249
N-(2-aminocyclohexyl)-2-(2,4-dichlorophenyl)-4-oxo-1-(2-phenoxyacetyl)-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23763909
phenyl 6-[(2-aminocyclohexyl)carbamoyl]-3-oxo-2-propan-2-yl-2,4-dihydroquinoxaline-1-carboxylate
CID 23736294
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

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-(2-aminocyclohexyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
The IUPAC name of 1-acetyl-N-(2-aminocyclohexyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide (CID 23852140) is 1-acetyl-N-(2-aminocyclohexyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide.
What is the SMILES notation for 1-acetyl-N-(2-aminocyclohexyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
The canonical SMILES for 1-acetyl-N-(2-aminocyclohexyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide is CC(=O)N1c2ccc(C(=O)NC3CCCCC3N)cc2NC(=O)CC1c1ccc(C)cc1.
What is the InChIKey of 1-acetyl-N-(2-aminocyclohexyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
The InChIKey is BONSAXASYLXLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-15-7-9-17(10-8-15)23-14-24(31)27-21-13-18(11-12-22(21)29(23)16(2)30)25(32)28-20-6-4-3-5-19(20)26/h7-13,19-20,23H,3-6,14,26H2,1-2H3,(H,27,31)(H,28,32).
What are the key properties of 1-acetyl-N-(2-aminocyclohexyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
1-acetyl-N-(2-aminocyclohexyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide has a molecular weight of 434.54 g/mol, XLogP of 3.43, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-(2-aminocyclohexyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide is sourced from PubChem (CID 23852140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).