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

C31H33N3O2 — CID 25257529

IUPACN-cyclohexyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methyl]-5-oxo-3H-1,4-benzodiazepine-3-carboxamide
SMILESCc1ccc(CN2C(=O)c3ccccc3N=C(c3ccc(C)cc3)C2C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C31H33N3O2/c1-21-12-16-23(17-13-21)20-34-29(30(35)32-25-8-4-3-5-9-25)28(24-18-14-22(2)15-19-24)33-27-11-7-6-10-26(27)31(34)36/h6-7,10-19,25,29H,3-5,8-9,20H2,1-2H3,(H,32,35)
InChIKeyJPDKIMURILFACS-UHFFFAOYSA-N
MW479.62 g/mol
LogP5.90
Rot. Bonds5

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

N-cyclohexyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methyl]-5-oxo-3H-1,4-benzodiazepine-3-carboxamide (PubChem CID 25257529) has the molecular formula C31H33N3O2 and a molecular weight of 479.62 g/mol. Its IUPAC name is N-cyclohexyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methyl]-5-oxo-3H-1,4-benzodiazepine-3-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methyl]-5-oxo-3H-1,4-benzodiazepine-3-carboxamide
PubChem CID25257529
Molecular FormulaC31H33N3O2
Molecular Weight479.62 g/mol
Exact Mass479.26
IUPAC NameN-cyclohexyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methyl]-5-oxo-3H-1,4-benzodiazepine-3-carboxamide
SMILESCc1ccc(CN2C(=O)c3ccccc3N=C(c3ccc(C)cc3)C2C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C31H33N3O2/c1-21-12-16-23(17-13-21)20-34-29(30(35)32-25-8-4-3-5-9-25)28(24-18-14-22(2)15-19-24)33-27-11-7-6-10-26(27)31(34)36/h6-7,10-19,25,29H,3-5,8-9,20H2,1-2H3,(H,32,35)
InChIKeyJPDKIMURILFACS-UHFFFAOYSA-N
XLogP5.90
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-benzyl-N-cyclohexyl-5-oxo-2-phenyl-3H-1,4-benzodiazepine-3-carboxamide
CID 25257301
N-cyclooctyl-2-[(4-ethoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 3585142
8-benzyl-N-cyclopentyl-12-methyl-7-oxo-3,11-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,12-tetraene-9-carboxamide
CID 71162311
N-cyclooctyl-2-[(3-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 3585145
N-cyclohexyl-2-(2-hydroxyethyl)-3-oxo-1H-isoindole-1-carboxamide
CID 68771680
N-cycloheptyl-3-oxo-2-(thiophen-2-ylmethyl)-1H-isoindole-1-carboxamide
CID 4247773
N-cyclohexyl-3-oxo-2-(thiophen-2-ylmethyl)-1H-isoindole-1-carboxamide
CID 11840716
5-benzyl-8-chloro-N-cycloheptyl-6-oxo-4H-pyrrolo[1,2-a][1,4]benzodiazepine-4-carboxamide
CID 11202049
5-benzyl-9-chloro-N-cycloheptyl-6-oxo-4H-pyrrolo[1,2-a][1,4]benzodiazepine-4-carboxamide
CID 20886280
2-benzyl-N-(4-methylphenyl)-3-oxo-1H-isoindole-1-carboxamide
CID 44552144
N-cyclohexyl-4-[[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]benzamide
CID 50790928
N-cycloheptyl-2-[2-(N-ethylanilino)ethyl]-3-oxo-1H-isoindole-1-carboxamide
CID 4550253

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methyl]-5-oxo-3H-1,4-benzodiazepine-3-carboxamide?
The IUPAC name of N-cyclohexyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methyl]-5-oxo-3H-1,4-benzodiazepine-3-carboxamide (CID 25257529) is N-cyclohexyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methyl]-5-oxo-3H-1,4-benzodiazepine-3-carboxamide.
What is the SMILES notation for N-cyclohexyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methyl]-5-oxo-3H-1,4-benzodiazepine-3-carboxamide?
The canonical SMILES for N-cyclohexyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methyl]-5-oxo-3H-1,4-benzodiazepine-3-carboxamide is Cc1ccc(CN2C(=O)c3ccccc3N=C(c3ccc(C)cc3)C2C(=O)NC2CCCCC2)cc1.
What is the InChIKey of N-cyclohexyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methyl]-5-oxo-3H-1,4-benzodiazepine-3-carboxamide?
The InChIKey is JPDKIMURILFACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O2/c1-21-12-16-23(17-13-21)20-34-29(30(35)32-25-8-4-3-5-9-25)28(24-18-14-22(2)15-19-24)33-27-11-7-6-10-26(27)31(34)36/h6-7,10-19,25,29H,3-5,8-9,20H2,1-2H3,(H,32,35).
What are the key properties of N-cyclohexyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methyl]-5-oxo-3H-1,4-benzodiazepine-3-carboxamide?
N-cyclohexyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methyl]-5-oxo-3H-1,4-benzodiazepine-3-carboxamide has a molecular weight of 479.62 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methyl]-5-oxo-3H-1,4-benzodiazepine-3-carboxamide is sourced from PubChem (CID 25257529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).