3-phenyl-N-[3-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]propyl]propanamide

C30H35N3O — CID 16986017

About 3-phenyl-N-[3-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]propyl]propanamide

3-phenyl-N-[3-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]propyl]propanamide (PubChem CID 16986017) has the molecular formula C30H35N3O and a molecular weight of 453.63 g/mol. Its IUPAC name is 3-phenyl-N-[3-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]propyl]propanamide.

Molecular Properties

• Compound Name: 3-phenyl-N-[3-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]propyl]propanamide
• PubChem CID: 16986017
• Molecular Formula: C30H35N3O
• Molecular Weight: 453.63 g/mol
• Exact Mass: 453.28
• IUPAC Name: 3-phenyl-N-[3-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]propyl]propanamide
• SMILES: Cc1cc(C)c(C)c(Cn2c(CCCNC(=O)CCc3ccccc3)nc3ccccc32)c1C
• InChI: InChI=1S/C30H35N3O/c1-21-19-22(2)24(4)26(23(21)3)20-33-28-14-9-8-13-27(28)32-29(33)15-10-18-31-30(34)17-16-25-11-6-5-7-12-25/h5-9,11-14,19H,10,15-18,20H2,1-4H3,(H,31,34)
• InChIKey: HRBLNTMMWJKQJA-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.63
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[3-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]propyl]propanamide?

The IUPAC name of 3-phenyl-N-[3-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]propyl]propanamide (CID 16986017) is 3-phenyl-N-[3-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]propyl]propanamide.

What is the SMILES notation for 3-phenyl-N-[3-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]propyl]propanamide?

The canonical SMILES for 3-phenyl-N-[3-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]propyl]propanamide is Cc1cc(C)c(C)c(Cn2c(CCCNC(=O)CCc3ccccc3)nc3ccccc32)c1C.

What is the InChIKey of 3-phenyl-N-[3-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]propyl]propanamide?

The InChIKey is HRBLNTMMWJKQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O/c1-21-19-22(2)24(4)26(23(21)3)20-33-28-14-9-8-13-27(28)32-29(33)15-10-18-31-30(34)17-16-25-11-6-5-7-12-25/h5-9,11-14,19H,10,15-18,20H2,1-4H3,(H,31,34).

What are the key properties of 3-phenyl-N-[3-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]propyl]propanamide?

3-phenyl-N-[3-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]propyl]propanamide has a molecular weight of 453.63 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenyl-N-[3-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]propyl]propanamide is sourced from PubChem (CID 16986017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).