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

C30H35N3O4 — CID 16972903

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

2-(3,4-dimethoxyphenyl)-N-[1-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide (PubChem CID 16972903) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[1-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-N-[1-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide
• PubChem CID: 16972903
• Molecular Formula: C30H35N3O4
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.26
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-N-[1-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide
• SMILES: COc1ccc(CC(=O)NC(C)c2nc3ccccc3n2CCCOc2cccc(C)c2C)cc1OC
• InChI: InChI=1S/C30H35N3O4/c1-20-10-8-13-26(21(20)2)37-17-9-16-33-25-12-7-6-11-24(25)32-30(33)22(3)31-29(34)19-23-14-15-27(35-4)28(18-23)36-5/h6-8,10-15,18,22H,9,16-17,19H2,1-5H3,(H,31,34)
• InChIKey: FVZSLALFNLCTQP-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	5.56
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 2-(3,4-dimethoxyphenyl)-N-[1-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide?

The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[1-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide (CID 16972903) is 2-(3,4-dimethoxyphenyl)-N-[1-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide.

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

The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[1-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide is COc1ccc(CC(=O)NC(C)c2nc3ccccc3n2CCCOc2cccc(C)c2C)cc1OC.

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

The InChIKey is FVZSLALFNLCTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O4/c1-20-10-8-13-26(21(20)2)37-17-9-16-33-25-12-7-6-11-24(25)32-30(33)22(3)31-29(34)19-23-14-15-27(35-4)28(18-23)36-5/h6-8,10-15,18,22H,9,16-17,19H2,1-5H3,(H,31,34).

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

2-(3,4-dimethoxyphenyl)-N-[1-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide has a molecular weight of 501.63 g/mol, XLogP of 5.56, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxyphenyl)-N-[1-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide is sourced from PubChem (CID 16972903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).