1-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[2-[3-(dimethylamino)propylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carboxamide

C37H47N5O5 — CID 3012618

About 1-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[2-[3-(dimethylamino)propylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carboxamide

1-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[2-[3-(dimethylamino)propylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carboxamide (PubChem CID 3012618) has the molecular formula C37H47N5O5 and a molecular weight of 641.81 g/mol. Its IUPAC name is 1-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[2-[3-(dimethylamino)propylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[2-[3-(dimethylamino)propylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carboxamide
• PubChem CID: 3012618
• Molecular Formula: C37H47N5O5
• Molecular Weight: 641.81 g/mol
• Exact Mass: 641.36
• IUPAC Name: 1-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[2-[3-(dimethylamino)propylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carboxamide
• SMILES: COc1ccc(CCNC(=O)c2ccc3c(c2)nc(-c2ccc(OCC(=O)NCCCN(C)C)cc2)n3C2CCCCC2)cc1OC
• InChI: InChI=1S/C37H47N5O5/c1-41(2)22-8-20-38-35(43)25-47-30-15-12-27(13-16-30)36-40-31-24-28(14-17-32(31)42(36)29-9-6-5-7-10-29)37(44)39-21-19-26-11-18-33(45-3)34(23-26)46-4/h11-18,23-24,29H,5-10,19-22,25H2,1-4H3,(H,38,43)(H,39,44)
• InChIKey: YOLNYVZKZKKTTJ-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 106.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.81
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
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 1-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[2-[3-(dimethylamino)propylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carboxamide?

The IUPAC name of 1-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[2-[3-(dimethylamino)propylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carboxamide (CID 3012618) is 1-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[2-[3-(dimethylamino)propylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carboxamide.

What is the SMILES notation for 1-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[2-[3-(dimethylamino)propylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carboxamide?

The canonical SMILES for 1-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[2-[3-(dimethylamino)propylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carboxamide is COc1ccc(CCNC(=O)c2ccc3c(c2)nc(-c2ccc(OCC(=O)NCCCN(C)C)cc2)n3C2CCCCC2)cc1OC.

What is the InChIKey of 1-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[2-[3-(dimethylamino)propylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carboxamide?

The InChIKey is YOLNYVZKZKKTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N5O5/c1-41(2)22-8-20-38-35(43)25-47-30-15-12-27(13-16-30)36-40-31-24-28(14-17-32(31)42(36)29-9-6-5-7-10-29)37(44)39-21-19-26-11-18-33(45-3)34(23-26)46-4/h11-18,23-24,29H,5-10,19-22,25H2,1-4H3,(H,38,43)(H,39,44).

What are the key properties of 1-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[2-[3-(dimethylamino)propylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carboxamide?

1-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[2-[3-(dimethylamino)propylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carboxamide has a molecular weight of 641.81 g/mol, XLogP of 5.64, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[2-[3-(dimethylamino)propylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 3012618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).