1-[4-(dimethylamino)phenyl]-3-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]urea

C31H39N7O4 — CID 20690988

About 1-[4-(dimethylamino)phenyl]-3-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]urea

1-[4-(dimethylamino)phenyl]-3-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]urea (PubChem CID 20690988) has the molecular formula C31H39N7O4 and a molecular weight of 573.70 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-3-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]urea.

Molecular Properties

• Compound Name: 1-[4-(dimethylamino)phenyl]-3-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]urea
• PubChem CID: 20690988
• Molecular Formula: C31H39N7O4
• Molecular Weight: 573.70 g/mol
• Exact Mass: 573.31
• IUPAC Name: 1-[4-(dimethylamino)phenyl]-3-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]urea
• SMILES: Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)Nc3ccc(N(C)C)cc3)ccc2o1
• InChI: InChI=1S/C31H39N7O4/c1-21-18-22-19-24(11-14-27(22)42-21)32-30(35-31(41)33-23-9-12-25(13-10-23)36(2)3)34-26-8-4-5-17-38(29(26)40)20-28(39)37-15-6-7-16-37/h9-14,18-19,26H,4-8,15-17,20H2,1-3H3,(H3,32,33,34,35,41)
• InChIKey: DBMMQUOCYFVUIM-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 122.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.70
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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 1-[4-(dimethylamino)phenyl]-3-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]urea?

The IUPAC name of 1-[4-(dimethylamino)phenyl]-3-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]urea (CID 20690988) is 1-[4-(dimethylamino)phenyl]-3-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]urea.

What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-3-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]urea?

The canonical SMILES for 1-[4-(dimethylamino)phenyl]-3-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]urea is Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)Nc3ccc(N(C)C)cc3)ccc2o1.

What is the InChIKey of 1-[4-(dimethylamino)phenyl]-3-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]urea?

The InChIKey is DBMMQUOCYFVUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O4/c1-21-18-22-19-24(11-14-27(22)42-21)32-30(35-31(41)33-23-9-12-25(13-10-23)36(2)3)34-26-8-4-5-17-38(29(26)40)20-28(39)37-15-6-7-16-37/h9-14,18-19,26H,4-8,15-17,20H2,1-3H3,(H3,32,33,34,35,41).

What are the key properties of 1-[4-(dimethylamino)phenyl]-3-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]urea?

1-[4-(dimethylamino)phenyl]-3-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]urea has a molecular weight of 573.70 g/mol, XLogP of 4.40, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(dimethylamino)phenyl]-3-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]urea is sourced from PubChem (CID 20690988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).