N-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-3-phenylpropanamide

C29H33N3O2 — CID 16970706

About N-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-3-phenylpropanamide

N-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-3-phenylpropanamide (PubChem CID 16970706) has the molecular formula C29H33N3O2 and a molecular weight of 455.60 g/mol. Its IUPAC name is N-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-3-phenylpropanamide
• PubChem CID: 16970706
• Molecular Formula: C29H33N3O2
• Molecular Weight: 455.60 g/mol
• Exact Mass: 455.26
• IUPAC Name: N-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-3-phenylpropanamide
• SMILES: Cc1cc(C)cc(OCCCCn2c(CNC(=O)CCc3ccccc3)nc3ccccc32)c1
• InChI: InChI=1S/C29H33N3O2/c1-22-18-23(2)20-25(19-22)34-17-9-8-16-32-27-13-7-6-12-26(27)31-28(32)21-30-29(33)15-14-24-10-4-3-5-11-24/h3-7,10-13,18-20H,8-9,14-17,21H2,1-2H3,(H,30,33)
• InChIKey: KTHNHGNNKUEKKQ-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.60
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-3-phenylpropanamide?

The IUPAC name of N-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-3-phenylpropanamide (CID 16970706) is N-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-3-phenylpropanamide.

What is the SMILES notation for N-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-3-phenylpropanamide?

The canonical SMILES for N-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-3-phenylpropanamide is Cc1cc(C)cc(OCCCCn2c(CNC(=O)CCc3ccccc3)nc3ccccc32)c1.

What is the InChIKey of N-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-3-phenylpropanamide?

The InChIKey is KTHNHGNNKUEKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O2/c1-22-18-23(2)20-25(19-22)34-17-9-8-16-32-27-13-7-6-12-26(27)31-28(32)21-30-29(33)15-14-24-10-4-3-5-11-24/h3-7,10-13,18-20H,8-9,14-17,21H2,1-2H3,(H,30,33).

What are the key properties of N-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-3-phenylpropanamide?

N-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-3-phenylpropanamide has a molecular weight of 455.60 g/mol, XLogP of 5.76, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[4-(3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]methyl]-3-phenylpropanamide is sourced from PubChem (CID 16970706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).