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

C26H24ClN5O3 — CID 10005779

IUPAC2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1C(=O)C(NC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C26H24ClN5O3/c1-2-28-22(33)16-32-21-11-7-6-10-20(21)23(17-8-4-3-5-9-17)30-24(25(32)34)31-26(35)29-19-14-12-18(27)13-15-19/h3-15,24H,2,16H2,1H3,(H,28,33)(H2,29,31,35)
InChIKeyXEZLUNNFRDYGIL-UHFFFAOYSA-N
MW489.96 g/mol
LogP3.81
Rot. Bonds6

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

2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-ethylacetamide (PubChem CID 10005779) has the molecular formula C26H24ClN5O3 and a molecular weight of 489.96 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-ethylacetamide
PubChem CID10005779
Molecular FormulaC26H24ClN5O3
Molecular Weight489.96 g/mol
Exact Mass489.16
IUPAC Name2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1C(=O)C(NC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C26H24ClN5O3/c1-2-28-22(33)16-32-21-11-7-6-10-20(21)23(17-8-4-3-5-9-17)30-24(25(32)34)31-26(35)29-19-14-12-18(27)13-15-19/h3-15,24H,2,16H2,1H3,(H,28,33)(H2,29,31,35)
InChIKeyXEZLUNNFRDYGIL-UHFFFAOYSA-N
XLogP3.81
TPSA102.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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-ethylacetamide?
The IUPAC name of 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-ethylacetamide (CID 10005779) is 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-ethylacetamide?
The canonical SMILES for 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-ethylacetamide is CCNC(=O)CN1C(=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-ethylacetamide?
The InChIKey is XEZLUNNFRDYGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O3/c1-2-28-22(33)16-32-21-11-7-6-10-20(21)23(17-8-4-3-5-9-17)30-24(25(32)34)31-26(35)29-19-14-12-18(27)13-15-19/h3-15,24H,2,16H2,1H3,(H,28,33)(H2,29,31,35).
What are the key properties of 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-ethylacetamide?
2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-ethylacetamide has a molecular weight of 489.96 g/mol, XLogP of 3.81, 6 rotatable bonds, 3 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-ethylacetamide is sourced from PubChem (CID 10005779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).