2-methyl-N-[3-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]propyl]benzamide

C27H27N3O — CID 16982389

About 2-methyl-N-[3-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]propyl]benzamide

2-methyl-N-[3-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]propyl]benzamide (PubChem CID 16982389) has the molecular formula C27H27N3O and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-methyl-N-[3-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 2-methyl-N-[3-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]propyl]benzamide
• PubChem CID: 16982389
• Molecular Formula: C27H27N3O
• Molecular Weight: 409.53 g/mol
• Exact Mass: 409.22
• IUPAC Name: 2-methyl-N-[3-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]propyl]benzamide
• SMILES: Cc1ccccc1C(=O)NCCCc1nc2ccccc2n1C/C=C/c1ccccc1
• InChI: InChI=1S/C27H27N3O/c1-21-11-5-6-15-23(21)27(31)28-19-9-18-26-29-24-16-7-8-17-25(24)30(26)20-10-14-22-12-3-2-4-13-22/h2-8,10-17H,9,18-20H2,1H3,(H,28,31)/b14-10+
• InChIKey: NNFXEENHNKOEKN-GXDHUFHOSA-N
• XLogP: 5.42
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.53
LogP ≤ 5	5.42
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 2-methyl-N-[3-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]propyl]benzamide?

The IUPAC name of 2-methyl-N-[3-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]propyl]benzamide (CID 16982389) is 2-methyl-N-[3-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]propyl]benzamide.

What is the SMILES notation for 2-methyl-N-[3-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]propyl]benzamide?

The canonical SMILES for 2-methyl-N-[3-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]propyl]benzamide is Cc1ccccc1C(=O)NCCCc1nc2ccccc2n1C/C=C/c1ccccc1.

What is the InChIKey of 2-methyl-N-[3-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]propyl]benzamide?

The InChIKey is NNFXEENHNKOEKN-GXDHUFHOSA-N. The full InChI is InChI=1S/C27H27N3O/c1-21-11-5-6-15-23(21)27(31)28-19-9-18-26-29-24-16-7-8-17-25(24)30(26)20-10-14-22-12-3-2-4-13-22/h2-8,10-17H,9,18-20H2,1H3,(H,28,31)/b14-10+.

What are the key properties of 2-methyl-N-[3-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]propyl]benzamide?

2-methyl-N-[3-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]propyl]benzamide has a molecular weight of 409.53 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[3-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]propyl]benzamide is sourced from PubChem (CID 16982389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).