2,4-dimethyl-N-[3-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide

C30H33N3O2 — CID 16982560

About 2,4-dimethyl-N-[3-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide

2,4-dimethyl-N-[3-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide (PubChem CID 16982560) has the molecular formula C30H33N3O2 and a molecular weight of 467.61 g/mol. Its IUPAC name is 2,4-dimethyl-N-[3-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dimethyl-N-[3-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide
• PubChem CID: 16982560
• Molecular Formula: C30H33N3O2
• Molecular Weight: 467.61 g/mol
• Exact Mass: 467.26
• IUPAC Name: 2,4-dimethyl-N-[3-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide
• SMILES: C=CCc1ccccc1OCCn1c(CCCNC(=O)c2ccc(C)cc2C)nc2ccccc21
• InChI: InChI=1S/C30H33N3O2/c1-4-10-24-11-5-8-14-28(24)35-20-19-33-27-13-7-6-12-26(27)32-29(33)15-9-18-31-30(34)25-17-16-22(2)21-23(25)3/h4-8,11-14,16-17,21H,1,9-10,15,18-20H2,2-3H3,(H,31,34)
• InChIKey: IXAKBNSRTIAUFD-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.61
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-dimethyl-N-[3-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide?

The IUPAC name of 2,4-dimethyl-N-[3-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide (CID 16982560) is 2,4-dimethyl-N-[3-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide.

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

The canonical SMILES for 2,4-dimethyl-N-[3-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide is C=CCc1ccccc1OCCn1c(CCCNC(=O)c2ccc(C)cc2C)nc2ccccc21.

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

The InChIKey is IXAKBNSRTIAUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O2/c1-4-10-24-11-5-8-14-28(24)35-20-19-33-27-13-7-6-12-26(27)32-29(33)15-9-18-31-30(34)25-17-16-22(2)21-23(25)3/h4-8,11-14,16-17,21H,1,9-10,15,18-20H2,2-3H3,(H,31,34).

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

2,4-dimethyl-N-[3-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide has a molecular weight of 467.61 g/mol, XLogP of 5.82, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dimethyl-N-[3-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide is sourced from PubChem (CID 16982560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).