7-(4-cyclohexylphenyl)-N-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide

C28H31N3O — CID 70854021

IUPAC7-(4-cyclohexylphenyl)-N-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCNCc2cc(-c3ccc(C4CCCCC4)cc3)ccc21
InChIInChI=1S/C28H31N3O/c32-28(30-26-9-5-2-6-10-26)31-18-17-29-20-25-19-24(15-16-27(25)31)23-13-11-22(12-14-23)21-7-3-1-4-8-21/h2,5-6,9-16,19,21,29H,1,3-4,7-8,17-18,20H2,(H,30,32)
InChIKeyWCHZGFVRIXIILX-UHFFFAOYSA-N
MW425.58 g/mol
LogP6.54
Rot. Bonds3

About 7-(4-cyclohexylphenyl)-N-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide

7-(4-cyclohexylphenyl)-N-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide (PubChem CID 70854021) has the molecular formula C28H31N3O and a molecular weight of 425.58 g/mol. Its IUPAC name is 7-(4-cyclohexylphenyl)-N-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide.

Molecular Properties

Compound Name7-(4-cyclohexylphenyl)-N-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
PubChem CID70854021
Molecular FormulaC28H31N3O
Molecular Weight425.58 g/mol
Exact Mass425.25
IUPAC Name7-(4-cyclohexylphenyl)-N-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCNCc2cc(-c3ccc(C4CCCCC4)cc3)ccc21
InChIInChI=1S/C28H31N3O/c32-28(30-26-9-5-2-6-10-26)31-18-17-29-20-25-19-24(15-16-27(25)31)23-13-11-22(12-14-23)21-7-3-1-4-8-21/h2,5-6,9-16,19,21,29H,1,3-4,7-8,17-18,20H2,(H,30,32)
InChIKeyWCHZGFVRIXIILX-UHFFFAOYSA-N
XLogP6.54
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.58
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

7-(4-cyclohexylphenyl)-N-phenyl-3,4-dihydro-2H-quinoxaline-1-carboxamide
CID 70854155
5-[4-(4-ethylcyclohexyl)phenyl]-N-phenyl-2,3-dihydroindole-1-carboxamide
CID 58064565
5-(4-cyclohexylphenyl)-N-(2-methoxyphenyl)-2,3-dihydroindole-1-carboxamide
CID 70854071
5-(4-cyclohexylphenyl)-N-cyclopentyl-2,3-dihydroindole-1-carboxamide
CID 70854159
2-[4-[4-[4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 58064355
N-(4-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
CID 63101168
N-(4-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
CID 63101003
7-(4-cyclohexylphenyl)-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 70854032
2-[4-[4-[1-[[4-(hydroxymethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid
CID 58064394
7-[4-[4-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-2-oxoethyl]cyclohexyl]phenyl]-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 58064521
cycloheptyl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride
CID 119521255
N-(3,5-difluorophenyl)-5-[4-(4-ethylcyclohexyl)phenyl]-2,3-dihydroindole-1-carboxamide
CID 58064602

Frequently Asked Questions

What is the IUPAC name of 7-(4-cyclohexylphenyl)-N-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide?
The IUPAC name of 7-(4-cyclohexylphenyl)-N-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide (CID 70854021) is 7-(4-cyclohexylphenyl)-N-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide.
What is the SMILES notation for 7-(4-cyclohexylphenyl)-N-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide?
The canonical SMILES for 7-(4-cyclohexylphenyl)-N-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide is O=C(Nc1ccccc1)N1CCNCc2cc(-c3ccc(C4CCCCC4)cc3)ccc21.
What is the InChIKey of 7-(4-cyclohexylphenyl)-N-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide?
The InChIKey is WCHZGFVRIXIILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O/c32-28(30-26-9-5-2-6-10-26)31-18-17-29-20-25-19-24(15-16-27(25)31)23-13-11-22(12-14-23)21-7-3-1-4-8-21/h2,5-6,9-16,19,21,29H,1,3-4,7-8,17-18,20H2,(H,30,32).
What are the key properties of 7-(4-cyclohexylphenyl)-N-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide?
7-(4-cyclohexylphenyl)-N-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide has a molecular weight of 425.58 g/mol, XLogP of 6.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-cyclohexylphenyl)-N-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide is sourced from PubChem (CID 70854021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).