2-chloro-N-[5-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide

C29H32ClN3O3 — CID 16989843

About 2-chloro-N-[5-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide

2-chloro-N-[5-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide (PubChem CID 16989843) has the molecular formula C29H32ClN3O3 and a molecular weight of 506.05 g/mol. Its IUPAC name is 2-chloro-N-[5-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[5-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide
• PubChem CID: 16989843
• Molecular Formula: C29H32ClN3O3
• Molecular Weight: 506.05 g/mol
• Exact Mass: 505.21
• IUPAC Name: 2-chloro-N-[5-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide
• SMILES: COc1cccc(OCCCn2c(CCCCCNC(=O)c3ccccc3Cl)nc3ccccc32)c1
• InChI: InChI=1S/C29H32ClN3O3/c1-35-22-11-9-12-23(21-22)36-20-10-19-33-27-16-7-6-15-26(27)32-28(33)17-3-2-8-18-31-29(34)24-13-4-5-14-25(24)30/h4-7,9,11-16,21H,2-3,8,10,17-20H2,1H3,(H,31,34)
• InChIKey: YCMQSYAGBTVEJH-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.05
LogP ≤ 5	6.31
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 2-chloro-N-[5-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide?

The IUPAC name of 2-chloro-N-[5-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide (CID 16989843) is 2-chloro-N-[5-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide.

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

The canonical SMILES for 2-chloro-N-[5-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide is COc1cccc(OCCCn2c(CCCCCNC(=O)c3ccccc3Cl)nc3ccccc32)c1.

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

The InChIKey is YCMQSYAGBTVEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O3/c1-35-22-11-9-12-23(21-22)36-20-10-19-33-27-16-7-6-15-26(27)32-28(33)17-3-2-8-18-31-29(34)24-13-4-5-14-25(24)30/h4-7,9,11-16,21H,2-3,8,10,17-20H2,1H3,(H,31,34).

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

2-chloro-N-[5-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide has a molecular weight of 506.05 g/mol, XLogP of 6.31, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[5-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide is sourced from PubChem (CID 16989843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).