4-methyl-N-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide

C30H33N3O2 — CID 16967273

About 4-methyl-N-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide

4-methyl-N-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide (PubChem CID 16967273) has the molecular formula C30H33N3O2 and a molecular weight of 467.61 g/mol. Its IUPAC name is 4-methyl-N-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
• PubChem CID: 16967273
• Molecular Formula: C30H33N3O2
• Molecular Weight: 467.61 g/mol
• Exact Mass: 467.26
• IUPAC Name: 4-methyl-N-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
• SMILES: C=CCc1ccccc1OCCCCn1c(C(C)NC(=O)c2ccc(C)cc2)nc2ccccc21
• InChI: InChI=1S/C30H33N3O2/c1-4-11-24-12-5-8-15-28(24)35-21-10-9-20-33-27-14-7-6-13-26(27)32-29(33)23(3)31-30(34)25-18-16-22(2)17-19-25/h4-8,12-19,23H,1,9-11,20-21H2,2-3H3,(H,31,34)
• InChIKey: CISUDASPQLWRDJ-UHFFFAOYSA-N
• XLogP: 6.42
• 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	6.42
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 4-methyl-N-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide?

The IUPAC name of 4-methyl-N-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide (CID 16967273) is 4-methyl-N-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide.

What is the SMILES notation for 4-methyl-N-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide?

The canonical SMILES for 4-methyl-N-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide is C=CCc1ccccc1OCCCCn1c(C(C)NC(=O)c2ccc(C)cc2)nc2ccccc21.

What is the InChIKey of 4-methyl-N-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide?

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

What are the key properties of 4-methyl-N-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide?

4-methyl-N-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide has a molecular weight of 467.61 g/mol, XLogP of 6.42, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide is sourced from PubChem (CID 16967273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).