2-chloro-N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide

C27H27Cl2N3O2 — CID 16976118

About 2-chloro-N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide

2-chloro-N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide (PubChem CID 16976118) has the molecular formula C27H27Cl2N3O2 and a molecular weight of 496.44 g/mol. Its IUPAC name is 2-chloro-N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
• PubChem CID: 16976118
• Molecular Formula: C27H27Cl2N3O2
• Molecular Weight: 496.44 g/mol
• Exact Mass: 495.15
• IUPAC Name: 2-chloro-N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
• SMILES: Cc1cc(OCCCn2c(CCNC(=O)c3ccccc3Cl)nc3ccccc32)cc(C)c1Cl
• InChI: InChI=1S/C27H27Cl2N3O2/c1-18-16-20(17-19(2)26(18)29)34-15-7-14-32-24-11-6-5-10-23(24)31-25(32)12-13-30-27(33)21-8-3-4-9-22(21)28/h3-6,8-11,16-17H,7,12-15H2,1-2H3,(H,30,33)
• InChIKey: XMVNACYQUUJKJI-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.44
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide?

The IUPAC name of 2-chloro-N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide (CID 16976118) is 2-chloro-N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide.

What is the SMILES notation for 2-chloro-N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide?

The canonical SMILES for 2-chloro-N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide is Cc1cc(OCCCn2c(CCNC(=O)c3ccccc3Cl)nc3ccccc32)cc(C)c1Cl.

What is the InChIKey of 2-chloro-N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide?

The InChIKey is XMVNACYQUUJKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N3O2/c1-18-16-20(17-19(2)26(18)29)34-15-7-14-32-24-11-6-5-10-23(24)31-25(32)12-13-30-27(33)21-8-3-4-9-22(21)28/h3-6,8-11,16-17H,7,12-15H2,1-2H3,(H,30,33).

What are the key properties of 2-chloro-N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide?

2-chloro-N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide has a molecular weight of 496.44 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide is sourced from PubChem (CID 16976118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).