5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-1,5-benzodiazepin-4-one

C17H15ClN4O — CID 130253992

IUPAC5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-1,5-benzodiazepin-4-one
SMILES[H]/N=C(\C)N1/C(=N/[H])CC(=O)N(c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C17H15ClN4O/c1-11(19)21-14-4-2-3-5-15(14)22(17(23)10-16(21)20)13-8-6-12(18)7-9-13/h2-9,19-20H,10H2,1H3/b19-11+,20-16+
InChIKeyOVZBJFAEPRNWGV-WBVBEWOVSA-N
MW326.79 g/mol
LogP4.19
Rot. Bonds1

About 5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-1,5-benzodiazepin-4-one

5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-1,5-benzodiazepin-4-one (PubChem CID 130253992) has the molecular formula C17H15ClN4O and a molecular weight of 326.79 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-1,5-benzodiazepin-4-one
PubChem CID130253992
Molecular FormulaC17H15ClN4O
Molecular Weight326.79 g/mol
Exact Mass326.09
IUPAC Name5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-1,5-benzodiazepin-4-one
SMILES[H]/N=C(\C)N1/C(=N/[H])CC(=O)N(c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C17H15ClN4O/c1-11(19)21-14-4-2-3-5-15(14)22(17(23)10-16(21)20)13-8-6-12(18)7-9-13/h2-9,19-20H,10H2,1H3/b19-11+,20-16+
InChIKeyOVZBJFAEPRNWGV-WBVBEWOVSA-N
XLogP4.19
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.79
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-5-ethanimidoyl-2-methyl-2,3-dihydro-1,5-benzodiazepin-4-imine
CID 130253872
5-[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3,4-dihydro-1,5-benzodiazepin-7-yl]-1,2,3,4-tetrahydropyrimidin-2-amine
CID 130254560
[5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-3H-1,4-benzodiazepin-7-yl]boronic acid
CID 162724491
1-(4-hydroxyphenyl)-3H-indol-2-one
CID 11977007
3-(2-chlorophenyl)-4-imino-1-methylimidazolidin-2-one
CID 12880006
5-(4-chlorophenyl)-1-ethanimidoyl-7-[3-(trimethyl-λ4-sulfanyl)phenyl]-3H-1,4-benzodiazepin-2-imine
CID 144853430
4-methoxy-1-phenyl-3H-indol-2-one
CID 12777165
1-(4-chlorophenyl)-5-imino-3-phenyl-4-sulfanylideneimidazolidin-2-one
CID 12774190
5-methylphosphanyl-1-phenyl-1,5-benzodiazepine-2,4-dione
CID 155069590
S-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate
CID 6922468
(5Z)-3-(4-chlorophenyl)-2-imino-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one
CID 16633322
3-acetyl-1-(4-chlorophenyl)-3-methylpyrrolidine-2,5-dione
CID 101396908

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-1,5-benzodiazepin-4-one?
The IUPAC name of 5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-1,5-benzodiazepin-4-one (CID 130253992) is 5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-1,5-benzodiazepin-4-one.
What is the SMILES notation for 5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-1,5-benzodiazepin-4-one?
The canonical SMILES for 5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-1,5-benzodiazepin-4-one is [H]/N=C(\C)N1/C(=N/[H])CC(=O)N(c2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of 5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-1,5-benzodiazepin-4-one?
The InChIKey is OVZBJFAEPRNWGV-WBVBEWOVSA-N. The full InChI is InChI=1S/C17H15ClN4O/c1-11(19)21-14-4-2-3-5-15(14)22(17(23)10-16(21)20)13-8-6-12(18)7-9-13/h2-9,19-20H,10H2,1H3/b19-11+,20-16+.
What are the key properties of 5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-1,5-benzodiazepin-4-one?
5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-1,5-benzodiazepin-4-one has a molecular weight of 326.79 g/mol, XLogP of 4.19, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-1,5-benzodiazepin-4-one is sourced from PubChem (CID 130253992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).