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

C28H28ClN5O3 — CID 10029582

IUPAC2-[3-[(2-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1C(=O)C(NC(=O)Nc2ccccc2Cl)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C28H28ClN5O3/c1-3-33(4-2)24(35)18-34-23-17-11-8-14-20(23)25(19-12-6-5-7-13-19)31-26(27(34)36)32-28(37)30-22-16-10-9-15-21(22)29/h5-17,26H,3-4,18H2,1-2H3,(H2,30,32,37)
InChIKeyQEBHWAQMBBGXPY-UHFFFAOYSA-N
MW518.02 g/mol
LogP4.54
Rot. Bonds7

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

2-[3-[(2-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N,N-diethylacetamide (PubChem CID 10029582) has the molecular formula C28H28ClN5O3 and a molecular weight of 518.02 g/mol. Its IUPAC name is 2-[3-[(2-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[3-[(2-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N,N-diethylacetamide
PubChem CID10029582
Molecular FormulaC28H28ClN5O3
Molecular Weight518.02 g/mol
Exact Mass517.19
IUPAC Name2-[3-[(2-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1C(=O)C(NC(=O)Nc2ccccc2Cl)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C28H28ClN5O3/c1-3-33(4-2)24(35)18-34-23-17-11-8-14-20(23)25(19-12-6-5-7-13-19)31-26(27(34)36)32-28(37)30-22-16-10-9-15-21(22)29/h5-17,26H,3-4,18H2,1-2H3,(H2,30,32,37)
InChIKeyQEBHWAQMBBGXPY-UHFFFAOYSA-N
XLogP4.54
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.02
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

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
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
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
1-(4-Chloro-phenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-yl-ethyl)-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-urea
CID 10414170
{3-[3-(4-Chloro-phenyl)-ureido]-2-oxo-5-phenyl-2,3-dihydro-benzo[e][1,4]diazepin-1-yl}-acetic acid ethyl ester
CID 10435698
(S)-N-(2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)-N'-(2-chlorophenyl)-urea
CID 10477146
4-chloro-N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]benzamide
CID 14208241

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[3-[(2-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N,N-diethylacetamide (CID 10029582) is 2-[3-[(2-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[3-[(2-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[3-[(2-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N,N-diethylacetamide is CCN(CC)C(=O)CN1C(=O)C(NC(=O)Nc2ccccc2Cl)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 2-[3-[(2-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N,N-diethylacetamide?
The InChIKey is QEBHWAQMBBGXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O3/c1-3-33(4-2)24(35)18-34-23-17-11-8-14-20(23)25(19-12-6-5-7-13-19)31-26(27(34)36)32-28(37)30-22-16-10-9-15-21(22)29/h5-17,26H,3-4,18H2,1-2H3,(H2,30,32,37).
What are the key properties of 2-[3-[(2-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N,N-diethylacetamide?
2-[3-[(2-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N,N-diethylacetamide has a molecular weight of 518.02 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N,N-diethylacetamide is sourced from PubChem (CID 10029582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).