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

C30H33N3O3 — CID 16972747

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

2-(4-methoxyphenyl)-N-[1-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide (PubChem CID 16972747) has the molecular formula C30H33N3O3 and a molecular weight of 483.61 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N-[1-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-methoxyphenyl)-N-[1-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide
• PubChem CID: 16972747
• Molecular Formula: C30H33N3O3
• Molecular Weight: 483.61 g/mol
• Exact Mass: 483.25
• IUPAC Name: 2-(4-methoxyphenyl)-N-[1-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide
• SMILES: C=CCc1ccccc1OCCCn1c(C(C)NC(=O)Cc2ccc(OC)cc2)nc2ccccc21
• InChI: InChI=1S/C30H33N3O3/c1-4-10-24-11-5-8-14-28(24)36-20-9-19-33-27-13-7-6-12-26(27)32-30(33)22(2)31-29(34)21-23-15-17-25(35-3)18-16-23/h4-8,11-18,22H,1,9-10,19-21H2,2-3H3,(H,31,34)
• InChIKey: KKAHSBQNBRUWCB-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.61
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(4-methoxyphenyl)-N-[1-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide?

The IUPAC name of 2-(4-methoxyphenyl)-N-[1-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide (CID 16972747) is 2-(4-methoxyphenyl)-N-[1-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide.

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

The canonical SMILES for 2-(4-methoxyphenyl)-N-[1-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide is C=CCc1ccccc1OCCCn1c(C(C)NC(=O)Cc2ccc(OC)cc2)nc2ccccc21.

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

The InChIKey is KKAHSBQNBRUWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3/c1-4-10-24-11-5-8-14-28(24)36-20-9-19-33-27-13-7-6-12-26(27)32-30(33)22(2)31-29(34)21-23-15-17-25(35-3)18-16-23/h4-8,11-18,22H,1,9-10,19-21H2,2-3H3,(H,31,34).

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

2-(4-methoxyphenyl)-N-[1-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide has a molecular weight of 483.61 g/mol, XLogP of 5.66, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxyphenyl)-N-[1-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide is sourced from PubChem (CID 16972747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).