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

C28H29Cl2N3O2 — CID 16984640

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

4-chloro-N-[3-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide (PubChem CID 16984640) has the molecular formula C28H29Cl2N3O2 and a molecular weight of 510.47 g/mol. Its IUPAC name is 4-chloro-N-[3-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[3-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide
• PubChem CID: 16984640
• Molecular Formula: C28H29Cl2N3O2
• Molecular Weight: 510.47 g/mol
• Exact Mass: 509.16
• IUPAC Name: 4-chloro-N-[3-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide
• SMILES: Cc1cc(OCCCn2c(CCCNC(=O)c3ccc(Cl)cc3)nc3ccccc32)cc(C)c1Cl
• InChI: InChI=1S/C28H29Cl2N3O2/c1-19-17-23(18-20(2)27(19)30)35-16-6-15-33-25-8-4-3-7-24(25)32-26(33)9-5-14-31-28(34)21-10-12-22(29)13-11-21/h3-4,7-8,10-13,17-18H,5-6,9,14-16H2,1-2H3,(H,31,34)
• InChIKey: YKPWQZILGQJLPP-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.47
LogP ≤ 5	6.79
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 4-chloro-N-[3-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide?

The IUPAC name of 4-chloro-N-[3-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide (CID 16984640) is 4-chloro-N-[3-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide.

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

The canonical SMILES for 4-chloro-N-[3-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide is Cc1cc(OCCCn2c(CCCNC(=O)c3ccc(Cl)cc3)nc3ccccc32)cc(C)c1Cl.

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

The InChIKey is YKPWQZILGQJLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N3O2/c1-19-17-23(18-20(2)27(19)30)35-16-6-15-33-25-8-4-3-7-24(25)32-26(33)9-5-14-31-28(34)21-10-12-22(29)13-11-21/h3-4,7-8,10-13,17-18H,5-6,9,14-16H2,1-2H3,(H,31,34).

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

4-chloro-N-[3-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide has a molecular weight of 510.47 g/mol, XLogP of 6.79, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[3-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide is sourced from PubChem (CID 16984640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).