(Z)-N-[1-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide

C25H21Cl2N3O — CID 16970293

About (Z)-N-[1-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide

(Z)-N-[1-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide (PubChem CID 16970293) has the molecular formula C25H21Cl2N3O and a molecular weight of 450.37 g/mol. Its IUPAC name is (Z)-N-[1-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[1-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
• PubChem CID: 16970293
• Molecular Formula: C25H21Cl2N3O
• Molecular Weight: 450.37 g/mol
• Exact Mass: 449.11
• IUPAC Name: (Z)-N-[1-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
• SMILES: CC(NC(=O)/C=C\c1ccccc1)c1nc2ccccc2n1Cc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C25H21Cl2N3O/c1-17(28-24(31)14-11-18-7-3-2-4-8-18)25-29-22-9-5-6-10-23(22)30(25)16-19-12-13-20(26)15-21(19)27/h2-15,17H,16H2,1H3,(H,28,31)/b14-11-
• InChIKey: MNBLPXHPAFBOJJ-KAMYIIQDSA-N
• XLogP: 6.28
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.37
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[1-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide?

The IUPAC name of (Z)-N-[1-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide (CID 16970293) is (Z)-N-[1-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide.

What is the SMILES notation for (Z)-N-[1-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide?

The canonical SMILES for (Z)-N-[1-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide is CC(NC(=O)/C=C\c1ccccc1)c1nc2ccccc2n1Cc1ccc(Cl)cc1Cl.

What is the InChIKey of (Z)-N-[1-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide?

The InChIKey is MNBLPXHPAFBOJJ-KAMYIIQDSA-N. The full InChI is InChI=1S/C25H21Cl2N3O/c1-17(28-24(31)14-11-18-7-3-2-4-8-18)25-29-22-9-5-6-10-23(22)30(25)16-19-12-13-20(26)15-21(19)27/h2-15,17H,16H2,1H3,(H,28,31)/b14-11-.

What are the key properties of (Z)-N-[1-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide?

(Z)-N-[1-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide has a molecular weight of 450.37 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[1-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 16970293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).