N-[3-(3-chloro-4-methoxyphenyl)propyl]-2-[3-[(Z)-[N-cyano-N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]iminomethyl]-2-oxoazepan-1-yl]-N-methylacetamide

C31H35ClN6O4 — CID 142011741

About N-[3-(3-chloro-4-methoxyphenyl)propyl]-2-[3-[(Z)-[N-cyano-N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]iminomethyl]-2-oxoazepan-1-yl]-N-methylacetamide

N-[3-(3-chloro-4-methoxyphenyl)propyl]-2-[3-[(Z)-[N-cyano-N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]iminomethyl]-2-oxoazepan-1-yl]-N-methylacetamide (PubChem CID 142011741) has the molecular formula C31H35ClN6O4 and a molecular weight of 591.11 g/mol. Its IUPAC name is N-[3-(3-chloro-4-methoxyphenyl)propyl]-2-[3-[(Z)-[N-cyano-N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]iminomethyl]-2-oxoazepan-1-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-methoxyphenyl)propyl]-2-[3-[(Z)-[N-cyano-N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]iminomethyl]-2-oxoazepan-1-yl]-N-methylacetamide
• PubChem CID: 142011741
• Molecular Formula: C31H35ClN6O4
• Molecular Weight: 591.11 g/mol
• Exact Mass: 590.24
• IUPAC Name: N-[3-(3-chloro-4-methoxyphenyl)propyl]-2-[3-[(Z)-[N-cyano-N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]iminomethyl]-2-oxoazepan-1-yl]-N-methylacetamide
• SMILES: COc1ccc(CCCN(C)C(=O)CN2CCCCC(/C=N\C(=N\c3ccc4oc(C)cc4c3)NC#N)C2=O)cc1Cl
• InChI: InChI=1S/C31H35ClN6O4/c1-21-15-24-17-25(10-12-27(24)42-21)36-31(35-20-33)34-18-23-8-4-5-14-38(30(23)40)19-29(39)37(2)13-6-7-22-9-11-28(41-3)26(32)16-22/h9-12,15-18,23H,4-8,13-14,19H2,1-3H3,(H,35,36)/b34-18-
• InChIKey: CQSHFTQIWWYESG-HQDYHJHZSA-N
• XLogP: 5.25
• TPSA: 123.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.11
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-methoxyphenyl)propyl]-2-[3-[(Z)-[N-cyano-N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]iminomethyl]-2-oxoazepan-1-yl]-N-methylacetamide?

The IUPAC name of N-[3-(3-chloro-4-methoxyphenyl)propyl]-2-[3-[(Z)-[N-cyano-N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]iminomethyl]-2-oxoazepan-1-yl]-N-methylacetamide (CID 142011741) is N-[3-(3-chloro-4-methoxyphenyl)propyl]-2-[3-[(Z)-[N-cyano-N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]iminomethyl]-2-oxoazepan-1-yl]-N-methylacetamide.

What is the SMILES notation for N-[3-(3-chloro-4-methoxyphenyl)propyl]-2-[3-[(Z)-[N-cyano-N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]iminomethyl]-2-oxoazepan-1-yl]-N-methylacetamide?

The canonical SMILES for N-[3-(3-chloro-4-methoxyphenyl)propyl]-2-[3-[(Z)-[N-cyano-N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]iminomethyl]-2-oxoazepan-1-yl]-N-methylacetamide is COc1ccc(CCCN(C)C(=O)CN2CCCCC(/C=N\C(=N\c3ccc4oc(C)cc4c3)NC#N)C2=O)cc1Cl.

What is the InChIKey of N-[3-(3-chloro-4-methoxyphenyl)propyl]-2-[3-[(Z)-[N-cyano-N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]iminomethyl]-2-oxoazepan-1-yl]-N-methylacetamide?

The InChIKey is CQSHFTQIWWYESG-HQDYHJHZSA-N. The full InChI is InChI=1S/C31H35ClN6O4/c1-21-15-24-17-25(10-12-27(24)42-21)36-31(35-20-33)34-18-23-8-4-5-14-38(30(23)40)19-29(39)37(2)13-6-7-22-9-11-28(41-3)26(32)16-22/h9-12,15-18,23H,4-8,13-14,19H2,1-3H3,(H,35,36)/b34-18-.

What are the key properties of N-[3-(3-chloro-4-methoxyphenyl)propyl]-2-[3-[(Z)-[N-cyano-N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]iminomethyl]-2-oxoazepan-1-yl]-N-methylacetamide?

N-[3-(3-chloro-4-methoxyphenyl)propyl]-2-[3-[(Z)-[N-cyano-N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]iminomethyl]-2-oxoazepan-1-yl]-N-methylacetamide has a molecular weight of 591.11 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-methoxyphenyl)propyl]-2-[3-[(Z)-[N-cyano-N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]iminomethyl]-2-oxoazepan-1-yl]-N-methylacetamide is sourced from PubChem (CID 142011741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).