2-[3-[(E)-[N-cyano-N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]iminomethyl]-2-oxoazepan-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide

C28H30N6O4 — CID 142011730

About 2-[3-[(E)-[N-cyano-N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]iminomethyl]-2-oxoazepan-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide

2-[3-[(E)-[N-cyano-N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]iminomethyl]-2-oxoazepan-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide (PubChem CID 142011730) has the molecular formula C28H30N6O4 and a molecular weight of 514.59 g/mol. Its IUPAC name is 2-[3-[(E)-[N-cyano-N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]iminomethyl]-2-oxoazepan-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[(E)-[N-cyano-N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]iminomethyl]-2-oxoazepan-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide
• PubChem CID: 142011730
• Molecular Formula: C28H30N6O4
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.23
• IUPAC Name: 2-[3-[(E)-[N-cyano-N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]iminomethyl]-2-oxoazepan-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide
• SMILES: Cc1cc2cc(/N=C(/N=C/C3CCCCN(CC(=O)NCCc4ccc(O)cc4)C3=O)NC#N)ccc2o1
• InChI: InChI=1S/C28H30N6O4/c1-19-14-22-15-23(7-10-25(22)38-19)33-28(32-18-29)31-16-21-4-2-3-13-34(27(21)37)17-26(36)30-12-11-20-5-8-24(35)9-6-20/h5-10,14-16,21,35H,2-4,11-13,17H2,1H3,(H,30,36)(H,32,33)/b31-16+
• InChIKey: HPPWKNUXPSTIRX-WCMJOSRZSA-N
• XLogP: 3.56
• TPSA: 143.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
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 2-[3-[(E)-[N-cyano-N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]iminomethyl]-2-oxoazepan-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide?

The IUPAC name of 2-[3-[(E)-[N-cyano-N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]iminomethyl]-2-oxoazepan-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide (CID 142011730) is 2-[3-[(E)-[N-cyano-N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]iminomethyl]-2-oxoazepan-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide.

What is the SMILES notation for 2-[3-[(E)-[N-cyano-N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]iminomethyl]-2-oxoazepan-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide?

The canonical SMILES for 2-[3-[(E)-[N-cyano-N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]iminomethyl]-2-oxoazepan-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide is Cc1cc2cc(/N=C(/N=C/C3CCCCN(CC(=O)NCCc4ccc(O)cc4)C3=O)NC#N)ccc2o1.

What is the InChIKey of 2-[3-[(E)-[N-cyano-N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]iminomethyl]-2-oxoazepan-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide?

The InChIKey is HPPWKNUXPSTIRX-WCMJOSRZSA-N. The full InChI is InChI=1S/C28H30N6O4/c1-19-14-22-15-23(7-10-25(22)38-19)33-28(32-18-29)31-16-21-4-2-3-13-34(27(21)37)17-26(36)30-12-11-20-5-8-24(35)9-6-20/h5-10,14-16,21,35H,2-4,11-13,17H2,1H3,(H,30,36)(H,32,33)/b31-16+.

What are the key properties of 2-[3-[(E)-[N-cyano-N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]iminomethyl]-2-oxoazepan-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide?

2-[3-[(E)-[N-cyano-N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]iminomethyl]-2-oxoazepan-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide has a molecular weight of 514.59 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(E)-[N-cyano-N'-(2-methyl-1-benzofuran-5-yl)carbamimidoyl]iminomethyl]-2-oxoazepan-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide is sourced from PubChem (CID 142011730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).