2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N,N-diethylpropanamide

C29H30ClN5O3 — CID 10346957

IUPAC2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)C(C)N1C(=O)C(NC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C29H30ClN5O3/c1-4-34(5-2)27(36)19(3)35-24-14-10-9-13-23(24)25(20-11-7-6-8-12-20)32-26(28(35)37)33-29(38)31-22-17-15-21(30)16-18-22/h6-19,26H,4-5H2,1-3H3,(H2,31,33,38)
InChIKeyHNAOXWISIXQYJI-UHFFFAOYSA-N
MW532.04 g/mol
LogP4.93
Rot. Bonds7

About 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N,N-diethylpropanamide

2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N,N-diethylpropanamide (PubChem CID 10346957) has the molecular formula C29H30ClN5O3 and a molecular weight of 532.04 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N,N-diethylpropanamide.

Molecular Properties

Compound Name2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N,N-diethylpropanamide
PubChem CID10346957
Molecular FormulaC29H30ClN5O3
Molecular Weight532.04 g/mol
Exact Mass531.20
IUPAC Name2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)C(C)N1C(=O)C(NC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C29H30ClN5O3/c1-4-34(5-2)27(36)19(3)35-24-14-10-9-13-23(24)25(20-11-7-6-8-12-20)32-26(28(35)37)33-29(38)31-22-17-15-21(30)16-18-22/h6-19,26H,4-5H2,1-3H3,(H2,31,33,38)
InChIKeyHNAOXWISIXQYJI-UHFFFAOYSA-N
XLogP4.93
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.04
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N,N-diethylpropanamide with MolForge

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Related Compounds

L 365260
CID 5311201
1-(2-fluorophenyl)-3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea
CID 5279172
Didesethylflurazepam
CID 28647
L 735821
CID 5282279
1-((R)-5-Cyclohexyl-1-methyl-2-oxo-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-3-m-tolyl-urea
CID 9953071
Compound E
CID 11306390
(3S)-7-Chloro-3-isopropyl-5-phenyl-1,3-dihydrobenzo(e)(1,4)diazepin-2-one
CID 39762
2-(((3,5-difluorophenyl)acetyl)amino)-N-(1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl)propanamide
CID 22312320
CID 104929
CID 104929
1-[(R)-1-(3,3-Dimethyl-2-oxo-butyl)-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-3-m-tolyl-urea
CID 10322988
2-{3-[3-(4-Chloro-phenyl)-ureido]-2-oxo-5-phenyl-2,3-dihydro-benzo[e][1,4]diazepin-1-yl}-N,N-diethyl-acetamide
CID 10369336
1-(4-Chloro-phenyl)-3-{1-[2-(4-methyl-piperazin-1-yl)-2-oxo-ethyl]-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl}-urea
CID 10392653

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N,N-diethylpropanamide?
The IUPAC name of 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N,N-diethylpropanamide (CID 10346957) is 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N,N-diethylpropanamide.
What is the SMILES notation for 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N,N-diethylpropanamide?
The canonical SMILES for 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N,N-diethylpropanamide is CCN(CC)C(=O)C(C)N1C(=O)C(NC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N,N-diethylpropanamide?
The InChIKey is HNAOXWISIXQYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O3/c1-4-34(5-2)27(36)19(3)35-24-14-10-9-13-23(24)25(20-11-7-6-8-12-20)32-26(28(35)37)33-29(38)31-22-17-15-21(30)16-18-22/h6-19,26H,4-5H2,1-3H3,(H2,31,33,38).
What are the key properties of 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N,N-diethylpropanamide?
2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N,N-diethylpropanamide has a molecular weight of 532.04 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N,N-diethylpropanamide is sourced from PubChem (CID 10346957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).