(Z)-N-[3-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide

C30H33N3O — CID 16986158

About (Z)-N-[3-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide

(Z)-N-[3-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide (PubChem CID 16986158) has the molecular formula C30H33N3O and a molecular weight of 451.61 g/mol. Its IUPAC name is (Z)-N-[3-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[3-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
• PubChem CID: 16986158
• Molecular Formula: C30H33N3O
• Molecular Weight: 451.61 g/mol
• Exact Mass: 451.26
• IUPAC Name: (Z)-N-[3-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
• SMILES: CCC(C)c1ccc(Cn2c(CCCNC(=O)/C=C\c3ccccc3)nc3ccccc32)cc1
• InChI: InChI=1S/C30H33N3O/c1-3-23(2)26-18-15-25(16-19-26)22-33-28-13-8-7-12-27(28)32-29(33)14-9-21-31-30(34)20-17-24-10-5-4-6-11-24/h4-8,10-13,15-20,23H,3,9,14,21-22H2,1-2H3,(H,31,34)/b20-17-
• InChIKey: RJBWZFGLJWZPOW-JZJYNLBNSA-N
• XLogP: 6.36
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.61
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[3-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide?

The IUPAC name of (Z)-N-[3-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide (CID 16986158) is (Z)-N-[3-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide.

What is the SMILES notation for (Z)-N-[3-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide?

The canonical SMILES for (Z)-N-[3-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide is CCC(C)c1ccc(Cn2c(CCCNC(=O)/C=C\c3ccccc3)nc3ccccc32)cc1.

What is the InChIKey of (Z)-N-[3-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide?

The InChIKey is RJBWZFGLJWZPOW-JZJYNLBNSA-N. The full InChI is InChI=1S/C30H33N3O/c1-3-23(2)26-18-15-25(16-19-26)22-33-28-13-8-7-12-27(28)32-29(33)14-9-21-31-30(34)20-17-24-10-5-4-6-11-24/h4-8,10-13,15-20,23H,3,9,14,21-22H2,1-2H3,(H,31,34)/b20-17-.

What are the key properties of (Z)-N-[3-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide?

(Z)-N-[3-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide has a molecular weight of 451.61 g/mol, XLogP of 6.36, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[3-[1-[(4-butan-2-ylphenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 16986158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).