3,4-dimethoxy-N-[2-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]ethyl]benzamide

C31H31N3O4 — CID 16976917

About 3,4-dimethoxy-N-[2-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]ethyl]benzamide

3,4-dimethoxy-N-[2-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]ethyl]benzamide (PubChem CID 16976917) has the molecular formula C31H31N3O4 and a molecular weight of 509.61 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[2-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dimethoxy-N-[2-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]ethyl]benzamide
• PubChem CID: 16976917
• Molecular Formula: C31H31N3O4
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.23
• IUPAC Name: 3,4-dimethoxy-N-[2-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]ethyl]benzamide
• SMILES: COc1ccc(C(=O)NCCc2nc3ccccc3n2CCCOc2cccc3ccccc23)cc1OC
• InChI: InChI=1S/C31H31N3O4/c1-36-28-16-15-23(21-29(28)37-2)31(35)32-18-17-30-33-25-12-5-6-13-26(25)34(30)19-8-20-38-27-14-7-10-22-9-3-4-11-24(22)27/h3-7,9-16,21H,8,17-20H2,1-2H3,(H,32,35)
• InChIKey: AVLLXCXTRYUVSD-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[2-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]ethyl]benzamide?

The IUPAC name of 3,4-dimethoxy-N-[2-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]ethyl]benzamide (CID 16976917) is 3,4-dimethoxy-N-[2-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]ethyl]benzamide.

What is the SMILES notation for 3,4-dimethoxy-N-[2-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]ethyl]benzamide?

The canonical SMILES for 3,4-dimethoxy-N-[2-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]ethyl]benzamide is COc1ccc(C(=O)NCCc2nc3ccccc3n2CCCOc2cccc3ccccc23)cc1OC.

What is the InChIKey of 3,4-dimethoxy-N-[2-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]ethyl]benzamide?

The InChIKey is AVLLXCXTRYUVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O4/c1-36-28-16-15-23(21-29(28)37-2)31(35)32-18-17-30-33-25-12-5-6-13-26(25)34(30)19-8-20-38-27-14-7-10-22-9-3-4-11-24(22)27/h3-7,9-16,21H,8,17-20H2,1-2H3,(H,32,35).

What are the key properties of 3,4-dimethoxy-N-[2-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]ethyl]benzamide?

3,4-dimethoxy-N-[2-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]ethyl]benzamide has a molecular weight of 509.61 g/mol, XLogP of 5.65, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dimethoxy-N-[2-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]ethyl]benzamide is sourced from PubChem (CID 16976917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).