2-chloro-N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide

C28H29Cl2N3O2 — CID 16982786

About 2-chloro-N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide

2-chloro-N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide (PubChem CID 16982786) has the molecular formula C28H29Cl2N3O2 and a molecular weight of 510.47 g/mol. Its IUPAC name is 2-chloro-N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide
• PubChem CID: 16982786
• Molecular Formula: C28H29Cl2N3O2
• Molecular Weight: 510.47 g/mol
• Exact Mass: 509.16
• IUPAC Name: 2-chloro-N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide
• SMILES: Cc1cc(OCCCCn2c(CCCNC(=O)c3ccccc3Cl)nc3ccccc32)ccc1Cl
• InChI: InChI=1S/C28H29Cl2N3O2/c1-20-19-21(14-15-23(20)29)35-18-7-6-17-33-26-12-5-4-11-25(26)32-27(33)13-8-16-31-28(34)22-9-2-3-10-24(22)30/h2-5,9-12,14-15,19H,6-8,13,16-18H2,1H3,(H,31,34)
• InChIKey: OFVJPOONXBADKI-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.47
LogP ≤ 5	6.87
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-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide?

The IUPAC name of 2-chloro-N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide (CID 16982786) is 2-chloro-N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide.

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

The canonical SMILES for 2-chloro-N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide is Cc1cc(OCCCCn2c(CCCNC(=O)c3ccccc3Cl)nc3ccccc32)ccc1Cl.

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

The InChIKey is OFVJPOONXBADKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N3O2/c1-20-19-21(14-15-23(20)29)35-18-7-6-17-33-26-12-5-4-11-25(26)32-27(33)13-8-16-31-28(34)22-9-2-3-10-24(22)30/h2-5,9-12,14-15,19H,6-8,13,16-18H2,1H3,(H,31,34).

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

2-chloro-N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide has a molecular weight of 510.47 g/mol, XLogP of 6.87, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide is sourced from PubChem (CID 16982786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).