4-[[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]methyl]benzenecarboximidamide

C24H21ClN4O2 — CID 22632344

IUPAC4-[[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2C(=O)CN(C(=O)c3ccc(Cl)cc3)Cc3ccccc32)cc1
InChIInChI=1S/C24H21ClN4O2/c25-20-11-9-18(10-12-20)24(31)28-14-19-3-1-2-4-21(19)29(22(30)15-28)13-16-5-7-17(8-6-16)23(26)27/h1-12H,13-15H2,(H3,26,27)
InChIKeyOFIVYLHHTSGTMW-UHFFFAOYSA-N
MW432.91 g/mol
LogP3.81
Rot. Bonds4

About 4-[[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]methyl]benzenecarboximidamide

4-[[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]methyl]benzenecarboximidamide (PubChem CID 22632344) has the molecular formula C24H21ClN4O2 and a molecular weight of 432.91 g/mol. Its IUPAC name is 4-[[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]methyl]benzenecarboximidamide
PubChem CID22632344
Molecular FormulaC24H21ClN4O2
Molecular Weight432.91 g/mol
Exact Mass432.14
IUPAC Name4-[[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2C(=O)CN(C(=O)c3ccc(Cl)cc3)Cc3ccccc32)cc1
InChIInChI=1S/C24H21ClN4O2/c25-20-11-9-18(10-12-20)24(31)28-14-19-3-1-2-4-21(19)29(22(30)15-28)13-16-5-7-17(8-6-16)23(26)27/h1-12H,13-15H2,(H3,26,27)
InChIKeyOFIVYLHHTSGTMW-UHFFFAOYSA-N
XLogP3.81
TPSA90.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 53.81
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

4-chloro-N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide
CID 14208241
5-chloro-N-(4-chlorophenyl)-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)benzamide
CID 18727805
2-Amino-4-chloro-N-(1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-benzamide
CID 14208268
4-[3-[3-(2,4-dichlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
CID 10118295
4-[[(Z)-2-Chloro-phenylimino]-(4-phenethyl-[1,4]diazepan-1-yl)-methyl]-N,N-diethyl-benzamide
CID 10118672
4-[3-[3-(3-chlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
CID 10140335
4-[3-[3-(4-chlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
CID 10183975
4-[3-[3-(3,4-dichlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
CID 10185823
4-[3-[3-(3,5-dichlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
CID 10229253
4-chloro-N-[(3R)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide
CID 10320031
4-chloro-N-[5-(2-fluorophenyl)-1-methyl-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]benzamide
CID 10454890
4-[3-[[3-(2,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
CID 10481875

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]methyl]benzenecarboximidamide?
The IUPAC name of 4-[[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]methyl]benzenecarboximidamide (CID 22632344) is 4-[[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 4-[[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 4-[[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CN2C(=O)CN(C(=O)c3ccc(Cl)cc3)Cc3ccccc32)cc1.
What is the InChIKey of 4-[[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]methyl]benzenecarboximidamide?
The InChIKey is OFIVYLHHTSGTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O2/c25-20-11-9-18(10-12-20)24(31)28-14-19-3-1-2-4-21(19)29(22(30)15-28)13-16-5-7-17(8-6-16)23(26)27/h1-12H,13-15H2,(H3,26,27).
What are the key properties of 4-[[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]methyl]benzenecarboximidamide?
4-[[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]methyl]benzenecarboximidamide has a molecular weight of 432.91 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chlorobenzoyl)-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 22632344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).