N-[5-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide

C25H31Cl2N3O — CID 16988485

About N-[5-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide

N-[5-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide (PubChem CID 16988485) has the molecular formula C25H31Cl2N3O and a molecular weight of 460.45 g/mol. Its IUPAC name is N-[5-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide.

Molecular Properties

• Compound Name: N-[5-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide
• PubChem CID: 16988485
• Molecular Formula: C25H31Cl2N3O
• Molecular Weight: 460.45 g/mol
• Exact Mass: 459.18
• IUPAC Name: N-[5-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide
• SMILES: CCC(CC)C(=O)NCCCCCc1nc2ccccc2n1Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C25H31Cl2N3O/c1-3-18(4-2)25(31)28-16-9-5-6-15-24-29-22-13-7-8-14-23(22)30(24)17-19-20(26)11-10-12-21(19)27/h7-8,10-14,18H,3-6,9,15-17H2,1-2H3,(H,28,31)
• InChIKey: YGFVCCFUUVRYQX-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.45
LogP ≤ 5	6.66
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-[5-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide?

The IUPAC name of N-[5-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide (CID 16988485) is N-[5-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide.

What is the SMILES notation for N-[5-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide?

The canonical SMILES for N-[5-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide is CCC(CC)C(=O)NCCCCCc1nc2ccccc2n1Cc1c(Cl)cccc1Cl.

What is the InChIKey of N-[5-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide?

The InChIKey is YGFVCCFUUVRYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2N3O/c1-3-18(4-2)25(31)28-16-9-5-6-15-24-29-22-13-7-8-14-23(22)30(24)17-19-20(26)11-10-12-21(19)27/h7-8,10-14,18H,3-6,9,15-17H2,1-2H3,(H,28,31).

What are the key properties of N-[5-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide?

N-[5-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide has a molecular weight of 460.45 g/mol, XLogP of 6.66, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide is sourced from PubChem (CID 16988485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).