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

C32H37N3O5 — CID 16972911

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

2-(3,4-dimethoxyphenyl)-N-[1-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide (PubChem CID 16972911) has the molecular formula C32H37N3O5 and a molecular weight of 543.66 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[1-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-N-[1-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide
• PubChem CID: 16972911
• Molecular Formula: C32H37N3O5
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.27
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-N-[1-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide
• SMILES: C=CCc1ccc(OCCCn2c(C(C)NC(=O)Cc3ccc(OC)c(OC)c3)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C32H37N3O5/c1-6-10-23-13-16-28(30(19-23)39-5)40-18-9-17-35-26-12-8-7-11-25(26)34-32(35)22(2)33-31(36)21-24-14-15-27(37-3)29(20-24)38-4/h6-8,11-16,19-20,22H,1,9-10,17-18,21H2,2-5H3,(H,33,36)
• InChIKey: CILOESWBTHOASN-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 83.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[1-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide?

The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[1-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide (CID 16972911) is 2-(3,4-dimethoxyphenyl)-N-[1-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide.

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

The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[1-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide is C=CCc1ccc(OCCCn2c(C(C)NC(=O)Cc3ccc(OC)c(OC)c3)nc3ccccc32)c(OC)c1.

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

The InChIKey is CILOESWBTHOASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O5/c1-6-10-23-13-16-28(30(19-23)39-5)40-18-9-17-35-26-12-8-7-11-25(26)34-32(35)22(2)33-31(36)21-24-14-15-27(37-3)29(20-24)38-4/h6-8,11-16,19-20,22H,1,9-10,17-18,21H2,2-5H3,(H,33,36).

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

2-(3,4-dimethoxyphenyl)-N-[1-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide has a molecular weight of 543.66 g/mol, XLogP of 5.68, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxyphenyl)-N-[1-[1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide is sourced from PubChem (CID 16972911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).