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

C29H32ClN3O3 — CID 16990491

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

3-chloro-N-[5-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide (PubChem CID 16990491) has the molecular formula C29H32ClN3O3 and a molecular weight of 506.05 g/mol. Its IUPAC name is 3-chloro-N-[5-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[5-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide
• PubChem CID: 16990491
• Molecular Formula: C29H32ClN3O3
• Molecular Weight: 506.05 g/mol
• Exact Mass: 505.21
• IUPAC Name: 3-chloro-N-[5-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide
• SMILES: COc1cccc(OCCCn2c(CCCCCNC(=O)c3cccc(Cl)c3)nc3ccccc32)c1
• InChI: InChI=1S/C29H32ClN3O3/c1-35-24-12-8-13-25(21-24)36-19-9-18-33-27-15-5-4-14-26(27)32-28(33)16-3-2-6-17-31-29(34)22-10-7-11-23(30)20-22/h4-5,7-8,10-15,20-21H,2-3,6,9,16-19H2,1H3,(H,31,34)
• InChIKey: QCHBMIYUIHCYJN-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 3-chloro-N-[5-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide?

The IUPAC name of 3-chloro-N-[5-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide (CID 16990491) is 3-chloro-N-[5-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide.

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

The canonical SMILES for 3-chloro-N-[5-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide is COc1cccc(OCCCn2c(CCCCCNC(=O)c3cccc(Cl)c3)nc3ccccc32)c1.

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

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

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

3-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 3-chloro-N-[5-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide is sourced from PubChem (CID 16990491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).