6-[cyano(ethyl)amino]-5-[3-(4-methoxy-3,3-dimethylbutanoyl)phenyl]-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide

C33H35N3O4 — CID 159811461

About 6-[cyano(ethyl)amino]-5-[3-(4-methoxy-3,3-dimethylbutanoyl)phenyl]-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide

6-[cyano(ethyl)amino]-5-[3-(4-methoxy-3,3-dimethylbutanoyl)phenyl]-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide (PubChem CID 159811461) has the molecular formula C33H35N3O4 and a molecular weight of 537.66 g/mol. Its IUPAC name is 6-[cyano(ethyl)amino]-5-[3-(4-methoxy-3,3-dimethylbutanoyl)phenyl]-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 6-[cyano(ethyl)amino]-5-[3-(4-methoxy-3,3-dimethylbutanoyl)phenyl]-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
• PubChem CID: 159811461
• Molecular Formula: C33H35N3O4
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.26
• IUPAC Name: 6-[cyano(ethyl)amino]-5-[3-(4-methoxy-3,3-dimethylbutanoyl)phenyl]-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
• SMILES: CCN(C#N)c1cc2oc(-c3ccc(C)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)CC(C)(C)COC)c1
• InChI: InChI=1S/C33H35N3O4/c1-7-36(20-34)27-17-29-26(30(32(38)35-5)31(40-29)22-13-11-21(2)12-14-22)16-25(27)23-9-8-10-24(15-23)28(37)18-33(3,4)19-39-6/h8-17H,7,18-19H2,1-6H3,(H,35,38)
• InChIKey: RXMJTFXLNALURG-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 95.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	6.99
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'}

Frequently Asked Questions

What is the IUPAC name of 6-[cyano(ethyl)amino]-5-[3-(4-methoxy-3,3-dimethylbutanoyl)phenyl]-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?

The IUPAC name of 6-[cyano(ethyl)amino]-5-[3-(4-methoxy-3,3-dimethylbutanoyl)phenyl]-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide (CID 159811461) is 6-[cyano(ethyl)amino]-5-[3-(4-methoxy-3,3-dimethylbutanoyl)phenyl]-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide.

What is the SMILES notation for 6-[cyano(ethyl)amino]-5-[3-(4-methoxy-3,3-dimethylbutanoyl)phenyl]-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?

The canonical SMILES for 6-[cyano(ethyl)amino]-5-[3-(4-methoxy-3,3-dimethylbutanoyl)phenyl]-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide is CCN(C#N)c1cc2oc(-c3ccc(C)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)CC(C)(C)COC)c1.

What is the InChIKey of 6-[cyano(ethyl)amino]-5-[3-(4-methoxy-3,3-dimethylbutanoyl)phenyl]-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?

The InChIKey is RXMJTFXLNALURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O4/c1-7-36(20-34)27-17-29-26(30(32(38)35-5)31(40-29)22-13-11-21(2)12-14-22)16-25(27)23-9-8-10-24(15-23)28(37)18-33(3,4)19-39-6/h8-17H,7,18-19H2,1-6H3,(H,35,38).

What are the key properties of 6-[cyano(ethyl)amino]-5-[3-(4-methoxy-3,3-dimethylbutanoyl)phenyl]-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide?

6-[cyano(ethyl)amino]-5-[3-(4-methoxy-3,3-dimethylbutanoyl)phenyl]-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide has a molecular weight of 537.66 g/mol, XLogP of 6.99, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[cyano(ethyl)amino]-5-[3-(4-methoxy-3,3-dimethylbutanoyl)phenyl]-N-methyl-2-(4-methylphenyl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 159811461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).