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

C28H29Cl2N3O3 — CID 16990919

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

N-[5-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide (PubChem CID 16990919) has the molecular formula C28H29Cl2N3O3 and a molecular weight of 526.46 g/mol. Its IUPAC name is N-[5-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[5-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide
• PubChem CID: 16990919
• Molecular Formula: C28H29Cl2N3O3
• Molecular Weight: 526.46 g/mol
• Exact Mass: 525.16
• IUPAC Name: N-[5-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)NCCCCCc2nc3ccccc3n2Cc2ccc(Cl)cc2Cl)cc1OC
• InChI: InChI=1S/C28H29Cl2N3O3/c1-35-25-14-12-19(16-26(25)36-2)28(34)31-15-7-3-4-10-27-32-23-8-5-6-9-24(23)33(27)18-20-11-13-21(29)17-22(20)30/h5-6,8-9,11-14,16-17H,3-4,7,10,15,18H2,1-2H3,(H,31,34)
• InChIKey: AHYIVQMRHOFRGS-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.46
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide?

The IUPAC name of N-[5-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide (CID 16990919) is N-[5-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide.

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

The canonical SMILES for N-[5-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCCCCCc2nc3ccccc3n2Cc2ccc(Cl)cc2Cl)cc1OC.

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

The InChIKey is AHYIVQMRHOFRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N3O3/c1-35-25-14-12-19(16-26(25)36-2)28(34)31-15-7-3-4-10-27-32-23-8-5-6-9-24(23)33(27)18-20-11-13-21(29)17-22(20)30/h5-6,8-9,11-14,16-17H,3-4,7,10,15,18H2,1-2H3,(H,31,34).

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

N-[5-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide has a molecular weight of 526.46 g/mol, XLogP of 6.55, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]pentyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 16990919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).