[3-(3-chlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4-dimethoxy-5-methylphenyl)methanone

C38H48ClN5O4 — CID 59942050

About [3-(3-chlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4-dimethoxy-5-methylphenyl)methanone

[3-(3-chlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4-dimethoxy-5-methylphenyl)methanone (PubChem CID 59942050) has the molecular formula C38H48ClN5O4 and a molecular weight of 674.29 g/mol. Its IUPAC name is [3-(3-chlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4-dimethoxy-5-methylphenyl)methanone.

Molecular Properties

• Compound Name: [3-(3-chlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4-dimethoxy-5-methylphenyl)methanone
• PubChem CID: 59942050
• Molecular Formula: C38H48ClN5O4
• Molecular Weight: 674.29 g/mol
• Exact Mass: 673.34
• IUPAC Name: [3-(3-chlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4-dimethoxy-5-methylphenyl)methanone
• SMILES: CCOCCn1c(N2CCCN(CCC3(c4cccc(Cl)c4)CCN(C(=O)c4cc(C)c(OC)c(OC)c4)C3)CC2)nc2ccccc21
• InChI: InChI=1S/C38H48ClN5O4/c1-5-48-23-22-44-33-13-7-6-12-32(33)40-37(44)42-17-9-16-41(20-21-42)18-14-38(30-10-8-11-31(39)26-30)15-19-43(27-38)36(45)29-24-28(2)35(47-4)34(25-29)46-3/h6-8,10-13,24-26H,5,9,14-23,27H2,1-4H3
• InChIKey: WUPQKOQJYUCGTF-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 72.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.29
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3-(3-chlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4-dimethoxy-5-methylphenyl)methanone (CID 59942050) is [3-(3-chlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4-dimethoxy-5-methylphenyl)methanone.

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

The canonical SMILES for [3-(3-chlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4-dimethoxy-5-methylphenyl)methanone is CCOCCn1c(N2CCCN(CCC3(c4cccc(Cl)c4)CCN(C(=O)c4cc(C)c(OC)c(OC)c4)C3)CC2)nc2ccccc21.

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

The InChIKey is WUPQKOQJYUCGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48ClN5O4/c1-5-48-23-22-44-33-13-7-6-12-32(33)40-37(44)42-17-9-16-41(20-21-42)18-14-38(30-10-8-11-31(39)26-30)15-19-43(27-38)36(45)29-24-28(2)35(47-4)34(25-29)46-3/h6-8,10-13,24-26H,5,9,14-23,27H2,1-4H3.

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

[3-(3-chlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4-dimethoxy-5-methylphenyl)methanone has a molecular weight of 674.29 g/mol, XLogP of 6.44, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3-chlorophenyl)-3-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]pyrrolidin-1-yl]-(3,4-dimethoxy-5-methylphenyl)methanone is sourced from PubChem (CID 59942050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).