[3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone

C37H47N5O3 — CID 22096338

About [3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone

[3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone (PubChem CID 22096338) has the molecular formula C37H47N5O3 and a molecular weight of 609.82 g/mol. Its IUPAC name is [3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone.

Molecular Properties

• Compound Name: [3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
• PubChem CID: 22096338
• Molecular Formula: C37H47N5O3
• Molecular Weight: 609.82 g/mol
• Exact Mass: 609.37
• IUPAC Name: [3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
• SMILES: CCOCCn1c(N2CCCN(CCC3(c4ccccc4)CCN(C(=O)c4cc(C)ccc4OC)C3)CC2)nc2ccccc21
• InChI: InChI=1S/C37H47N5O3/c1-4-45-26-25-42-33-14-9-8-13-32(33)38-36(42)40-20-10-19-39(23-24-40)21-17-37(30-11-6-5-7-12-30)18-22-41(28-37)35(43)31-27-29(2)15-16-34(31)44-3/h5-9,11-16,27H,4,10,17-26,28H2,1-3H3
• InChIKey: BHDSVCTVHGVTFO-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 63.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.82
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone?

The IUPAC name of [3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone (CID 22096338) is [3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone.

What is the SMILES notation for [3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone?

The canonical SMILES for [3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone is CCOCCn1c(N2CCCN(CCC3(c4ccccc4)CCN(C(=O)c4cc(C)ccc4OC)C3)CC2)nc2ccccc21.

What is the InChIKey of [3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone?

The InChIKey is BHDSVCTVHGVTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N5O3/c1-4-45-26-25-42-33-14-9-8-13-32(33)38-36(42)40-20-10-19-39(23-24-40)21-17-37(30-11-6-5-7-12-30)18-22-41(28-37)35(43)31-27-29(2)15-16-34(31)44-3/h5-9,11-16,27H,4,10,17-26,28H2,1-3H3.

What are the key properties of [3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone?

[3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone has a molecular weight of 609.82 g/mol, XLogP of 5.78, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone is sourced from PubChem (CID 22096338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).