N-[3-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]propyl]-2-methylpropanamide

C21H23Cl2N3O — CID 16980824

About N-[3-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]propyl]-2-methylpropanamide

N-[3-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]propyl]-2-methylpropanamide (PubChem CID 16980824) has the molecular formula C21H23Cl2N3O and a molecular weight of 404.34 g/mol. Its IUPAC name is N-[3-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]propyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[3-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]propyl]-2-methylpropanamide
• PubChem CID: 16980824
• Molecular Formula: C21H23Cl2N3O
• Molecular Weight: 404.34 g/mol
• Exact Mass: 403.12
• IUPAC Name: N-[3-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]propyl]-2-methylpropanamide
• SMILES: CC(C)C(=O)NCCCc1nc2ccccc2n1Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C21H23Cl2N3O/c1-14(2)21(27)24-12-6-11-20-25-18-9-3-4-10-19(18)26(20)13-15-16(22)7-5-8-17(15)23/h3-5,7-10,14H,6,11-13H2,1-2H3,(H,24,27)
• InChIKey: QSPWONKBJFAWNS-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.34
LogP ≤ 5	5.10
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 N-[3-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]propyl]-2-methylpropanamide?

The IUPAC name of N-[3-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]propyl]-2-methylpropanamide (CID 16980824) is N-[3-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]propyl]-2-methylpropanamide.

What is the SMILES notation for N-[3-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]propyl]-2-methylpropanamide?

The canonical SMILES for N-[3-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]propyl]-2-methylpropanamide is CC(C)C(=O)NCCCc1nc2ccccc2n1Cc1c(Cl)cccc1Cl.

What is the InChIKey of N-[3-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]propyl]-2-methylpropanamide?

The InChIKey is QSPWONKBJFAWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O/c1-14(2)21(27)24-12-6-11-20-25-18-9-3-4-10-19(18)26(20)13-15-16(22)7-5-8-17(15)23/h3-5,7-10,14H,6,11-13H2,1-2H3,(H,24,27).

What are the key properties of N-[3-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]propyl]-2-methylpropanamide?

N-[3-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]propyl]-2-methylpropanamide has a molecular weight of 404.34 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]propyl]-2-methylpropanamide is sourced from PubChem (CID 16980824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).