(E)-N-[5-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide

C28H27Cl2N3O — CID 16992701

About (E)-N-[5-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide

(E)-N-[5-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide (PubChem CID 16992701) has the molecular formula C28H27Cl2N3O and a molecular weight of 492.45 g/mol. Its IUPAC name is (E)-N-[5-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[5-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide
• PubChem CID: 16992701
• Molecular Formula: C28H27Cl2N3O
• Molecular Weight: 492.45 g/mol
• Exact Mass: 491.15
• IUPAC Name: (E)-N-[5-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide
• SMILES: O=C(/C=C/c1ccccc1)NCCCCCc1nc2ccccc2n1Cc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C28H27Cl2N3O/c29-23-16-15-22(24(30)19-23)20-33-26-12-7-6-11-25(26)32-27(33)13-5-2-8-18-31-28(34)17-14-21-9-3-1-4-10-21/h1,3-4,6-7,9-12,14-17,19H,2,5,8,13,18,20H2,(H,31,34)/b17-14+
• InChIKey: MMGBYBPEQJVSQS-SAPNQHFASA-N
• XLogP: 6.93
• 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	492.45
LogP ≤ 5	6.93
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 (E)-N-[5-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide?

The IUPAC name of (E)-N-[5-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide (CID 16992701) is (E)-N-[5-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide.

What is the SMILES notation for (E)-N-[5-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide?

The canonical SMILES for (E)-N-[5-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)NCCCCCc1nc2ccccc2n1Cc1ccc(Cl)cc1Cl.

What is the InChIKey of (E)-N-[5-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide?

The InChIKey is MMGBYBPEQJVSQS-SAPNQHFASA-N. The full InChI is InChI=1S/C28H27Cl2N3O/c29-23-16-15-22(24(30)19-23)20-33-26-12-7-6-11-25(26)32-27(33)13-5-2-8-18-31-28(34)17-14-21-9-3-1-4-10-21/h1,3-4,6-7,9-12,14-17,19H,2,5,8,13,18,20H2,(H,31,34)/b17-14+.

What are the key properties of (E)-N-[5-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide?

(E)-N-[5-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide has a molecular weight of 492.45 g/mol, XLogP of 6.93, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[5-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 16992701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).