N-[2-(4-chlorophenyl)ethyl]-3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide

C35H36ClN5O3 — CID 46371818

About N-[2-(4-chlorophenyl)ethyl]-3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide

N-[2-(4-chlorophenyl)ethyl]-3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide (PubChem CID 46371818) has the molecular formula C35H36ClN5O3 and a molecular weight of 610.16 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide.

Molecular Properties

• Compound Name: N-[2-(4-chlorophenyl)ethyl]-3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
• PubChem CID: 46371818
• Molecular Formula: C35H36ClN5O3
• Molecular Weight: 610.16 g/mol
• Exact Mass: 609.25
• IUPAC Name: N-[2-(4-chlorophenyl)ethyl]-3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
• SMILES: CCc1ccc(NC(=O)Nc2cc(C(=O)NCCc3ccc(Cl)cc3)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)cc1
• InChI: InChI=1S/C35H36ClN5O3/c1-2-23-8-13-29(14-9-23)38-35(44)39-30-19-26(34(43)37-17-16-24-6-11-28(36)12-7-24)10-15-32(30)40-20-25-18-27(22-40)31-4-3-5-33(42)41(31)21-25/h3-15,19,25,27H,2,16-18,20-22H2,1H3,(H,37,43)(H2,38,39,44)
• InChIKey: FYGNWDUAEQSQCB-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 95.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.16
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide (CID 46371818) is N-[2-(4-chlorophenyl)ethyl]-3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide.

What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide is CCc1ccc(NC(=O)Nc2cc(C(=O)NCCc3ccc(Cl)cc3)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)cc1.

What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The InChIKey is FYGNWDUAEQSQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36ClN5O3/c1-2-23-8-13-29(14-9-23)38-35(44)39-30-19-26(34(43)37-17-16-24-6-11-28(36)12-7-24)10-15-32(30)40-20-25-18-27(22-40)31-4-3-5-33(42)41(31)21-25/h3-15,19,25,27H,2,16-18,20-22H2,1H3,(H,37,43)(H2,38,39,44).

What are the key properties of N-[2-(4-chlorophenyl)ethyl]-3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

N-[2-(4-chlorophenyl)ethyl]-3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide has a molecular weight of 610.16 g/mol, XLogP of 6.30, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-chlorophenyl)ethyl]-3-[(4-ethylphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide is sourced from PubChem (CID 46371818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).