2-methoxy-N-[(NZ)-N'-(2-methyl-1-benzofuran-5-yl)-N-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]methylidene]carbamimidoyl]benzamide

C31H35N5O5 — CID 142010845

About 2-methoxy-N-[(NZ)-N'-(2-methyl-1-benzofuran-5-yl)-N-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]methylidene]carbamimidoyl]benzamide

2-methoxy-N-[(NZ)-N'-(2-methyl-1-benzofuran-5-yl)-N-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]methylidene]carbamimidoyl]benzamide (PubChem CID 142010845) has the molecular formula C31H35N5O5 and a molecular weight of 557.65 g/mol. Its IUPAC name is 2-methoxy-N-[(NZ)-N'-(2-methyl-1-benzofuran-5-yl)-N-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]methylidene]carbamimidoyl]benzamide.

Molecular Properties

• Compound Name: 2-methoxy-N-[(NZ)-N'-(2-methyl-1-benzofuran-5-yl)-N-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]methylidene]carbamimidoyl]benzamide
• PubChem CID: 142010845
• Molecular Formula: C31H35N5O5
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.26
• IUPAC Name: 2-methoxy-N-[(NZ)-N'-(2-methyl-1-benzofuran-5-yl)-N-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]methylidene]carbamimidoyl]benzamide
• SMILES: COc1ccccc1C(=O)NC(/N=C\C1CCCCN(CC(=O)N2CCCC2)C1=O)=N/c1ccc2oc(C)cc2c1
• InChI: InChI=1S/C31H35N5O5/c1-21-17-23-18-24(12-13-26(23)41-21)33-31(34-29(38)25-10-3-4-11-27(25)40-2)32-19-22-9-5-6-16-36(30(22)39)20-28(37)35-14-7-8-15-35/h3-4,10-13,17-19,22H,5-9,14-16,20H2,1-2H3,(H,33,34,38)/b32-19-
• InChIKey: AGIZTUIIIHQBEC-MZFJOGFUSA-N
• XLogP: 4.49
• TPSA: 116.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	4.49
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 2-methoxy-N-[(NZ)-N'-(2-methyl-1-benzofuran-5-yl)-N-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]methylidene]carbamimidoyl]benzamide?

The IUPAC name of 2-methoxy-N-[(NZ)-N'-(2-methyl-1-benzofuran-5-yl)-N-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]methylidene]carbamimidoyl]benzamide (CID 142010845) is 2-methoxy-N-[(NZ)-N'-(2-methyl-1-benzofuran-5-yl)-N-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]methylidene]carbamimidoyl]benzamide.

What is the SMILES notation for 2-methoxy-N-[(NZ)-N'-(2-methyl-1-benzofuran-5-yl)-N-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]methylidene]carbamimidoyl]benzamide?

The canonical SMILES for 2-methoxy-N-[(NZ)-N'-(2-methyl-1-benzofuran-5-yl)-N-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]methylidene]carbamimidoyl]benzamide is COc1ccccc1C(=O)NC(/N=C\C1CCCCN(CC(=O)N2CCCC2)C1=O)=N/c1ccc2oc(C)cc2c1.

What is the InChIKey of 2-methoxy-N-[(NZ)-N'-(2-methyl-1-benzofuran-5-yl)-N-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]methylidene]carbamimidoyl]benzamide?

The InChIKey is AGIZTUIIIHQBEC-MZFJOGFUSA-N. The full InChI is InChI=1S/C31H35N5O5/c1-21-17-23-18-24(12-13-26(23)41-21)33-31(34-29(38)25-10-3-4-11-27(25)40-2)32-19-22-9-5-6-16-36(30(22)39)20-28(37)35-14-7-8-15-35/h3-4,10-13,17-19,22H,5-9,14-16,20H2,1-2H3,(H,33,34,38)/b32-19-.

What are the key properties of 2-methoxy-N-[(NZ)-N'-(2-methyl-1-benzofuran-5-yl)-N-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]methylidene]carbamimidoyl]benzamide?

2-methoxy-N-[(NZ)-N'-(2-methyl-1-benzofuran-5-yl)-N-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]methylidene]carbamimidoyl]benzamide has a molecular weight of 557.65 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-[(NZ)-N'-(2-methyl-1-benzofuran-5-yl)-N-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]methylidene]carbamimidoyl]benzamide is sourced from PubChem (CID 142010845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).