3-(3-chlorophenyl)-2-cyano-N-(2-methyl-1-benzofuran-5-yl)-3-oxo-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]propanimidamide

C31H32ClN5O4 — CID 91468932

About 3-(3-chlorophenyl)-2-cyano-N-(2-methyl-1-benzofuran-5-yl)-3-oxo-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]propanimidamide

3-(3-chlorophenyl)-2-cyano-N-(2-methyl-1-benzofuran-5-yl)-3-oxo-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]propanimidamide (PubChem CID 91468932) has the molecular formula C31H32ClN5O4 and a molecular weight of 574.08 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-2-cyano-N-(2-methyl-1-benzofuran-5-yl)-3-oxo-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]propanimidamide.

Molecular Properties

• Compound Name: 3-(3-chlorophenyl)-2-cyano-N-(2-methyl-1-benzofuran-5-yl)-3-oxo-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]propanimidamide
• PubChem CID: 91468932
• Molecular Formula: C31H32ClN5O4
• Molecular Weight: 574.08 g/mol
• Exact Mass: 573.21
• IUPAC Name: 3-(3-chlorophenyl)-2-cyano-N-(2-methyl-1-benzofuran-5-yl)-3-oxo-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]propanimidamide
• SMILES: Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4)C3=O)C(C#N)C(=O)c3cccc(Cl)c3)ccc2o1
• InChI: InChI=1S/C31H32ClN5O4/c1-20-15-22-17-24(10-11-27(22)41-20)34-30(25(18-33)29(39)21-7-6-8-23(32)16-21)35-26-9-2-3-14-37(31(26)40)19-28(38)36-12-4-5-13-36/h6-8,10-11,15-17,25-26H,2-5,9,12-14,19H2,1H3,(H,34,35)
• InChIKey: VXLCPQUITQWXGB-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 119.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.08
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-2-cyano-N-(2-methyl-1-benzofuran-5-yl)-3-oxo-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]propanimidamide?

The IUPAC name of 3-(3-chlorophenyl)-2-cyano-N-(2-methyl-1-benzofuran-5-yl)-3-oxo-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]propanimidamide (CID 91468932) is 3-(3-chlorophenyl)-2-cyano-N-(2-methyl-1-benzofuran-5-yl)-3-oxo-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]propanimidamide.

What is the SMILES notation for 3-(3-chlorophenyl)-2-cyano-N-(2-methyl-1-benzofuran-5-yl)-3-oxo-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]propanimidamide?

The canonical SMILES for 3-(3-chlorophenyl)-2-cyano-N-(2-methyl-1-benzofuran-5-yl)-3-oxo-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]propanimidamide is Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4)C3=O)C(C#N)C(=O)c3cccc(Cl)c3)ccc2o1.

What is the InChIKey of 3-(3-chlorophenyl)-2-cyano-N-(2-methyl-1-benzofuran-5-yl)-3-oxo-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]propanimidamide?

The InChIKey is VXLCPQUITQWXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN5O4/c1-20-15-22-17-24(10-11-27(22)41-20)34-30(25(18-33)29(39)21-7-6-8-23(32)16-21)35-26-9-2-3-14-37(31(26)40)19-28(38)36-12-4-5-13-36/h6-8,10-11,15-17,25-26H,2-5,9,12-14,19H2,1H3,(H,34,35).

What are the key properties of 3-(3-chlorophenyl)-2-cyano-N-(2-methyl-1-benzofuran-5-yl)-3-oxo-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]propanimidamide?

3-(3-chlorophenyl)-2-cyano-N-(2-methyl-1-benzofuran-5-yl)-3-oxo-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]propanimidamide has a molecular weight of 574.08 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-2-cyano-N-(2-methyl-1-benzofuran-5-yl)-3-oxo-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]propanimidamide is sourced from PubChem (CID 91468932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).