N-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide

C30H35N3O5 — CID 16977064

About N-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide

N-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide (PubChem CID 16977064) has the molecular formula C30H35N3O5 and a molecular weight of 517.63 g/mol. Its IUPAC name is N-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide
• PubChem CID: 16977064
• Molecular Formula: C30H35N3O5
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.26
• IUPAC Name: N-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide
• SMILES: COc1cc(C(=O)NCCc2nc3ccccc3n2CCCOc2ccc(C)c(C)c2)cc(OC)c1OC
• InChI: InChI=1S/C30H35N3O5/c1-20-11-12-23(17-21(20)2)38-16-8-15-33-25-10-7-6-9-24(25)32-28(33)13-14-31-30(34)22-18-26(35-3)29(37-5)27(19-22)36-4/h6-7,9-12,17-19H,8,13-16H2,1-5H3,(H,31,34)
• InChIKey: HAYOXMGMPFVRBY-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 83.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
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 N-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide?

The IUPAC name of N-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide (CID 16977064) is N-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide.

What is the SMILES notation for N-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide?

The canonical SMILES for N-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCCc2nc3ccccc3n2CCCOc2ccc(C)c(C)c2)cc(OC)c1OC.

What is the InChIKey of N-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide?

The InChIKey is HAYOXMGMPFVRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O5/c1-20-11-12-23(17-21(20)2)38-16-8-15-33-25-10-7-6-9-24(25)32-28(33)13-14-31-30(34)22-18-26(35-3)29(37-5)27(19-22)36-4/h6-7,9-12,17-19H,8,13-16H2,1-5H3,(H,31,34).

What are the key properties of N-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide?

N-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide has a molecular weight of 517.63 g/mol, XLogP of 5.12, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 16977064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).