3-chloro-N-[2-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide

C29H30ClN3O2 — CID 16978006

About 3-chloro-N-[2-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide

3-chloro-N-[2-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide (PubChem CID 16978006) has the molecular formula C29H30ClN3O2 and a molecular weight of 488.03 g/mol. Its IUPAC name is 3-chloro-N-[2-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[2-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
• PubChem CID: 16978006
• Molecular Formula: C29H30ClN3O2
• Molecular Weight: 488.03 g/mol
• Exact Mass: 487.20
• IUPAC Name: 3-chloro-N-[2-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
• SMILES: C=CCc1ccccc1OCCCCn1c(CCNC(=O)c2cccc(Cl)c2)nc2ccccc21
• InChI: InChI=1S/C29H30ClN3O2/c1-2-10-22-11-3-6-16-27(22)35-20-8-7-19-33-26-15-5-4-14-25(26)32-28(33)17-18-31-29(34)23-12-9-13-24(30)21-23/h2-6,9,11-16,21H,1,7-8,10,17-20H2,(H,31,34)
• InChIKey: RJYZVQWRIJFGLH-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.03
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide?

The IUPAC name of 3-chloro-N-[2-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide (CID 16978006) is 3-chloro-N-[2-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide.

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

The canonical SMILES for 3-chloro-N-[2-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide is C=CCc1ccccc1OCCCCn1c(CCNC(=O)c2cccc(Cl)c2)nc2ccccc21.

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

The InChIKey is RJYZVQWRIJFGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O2/c1-2-10-22-11-3-6-16-27(22)35-20-8-7-19-33-26-15-5-4-14-25(26)32-28(33)17-18-31-29(34)23-12-9-13-24(30)21-23/h2-6,9,11-16,21H,1,7-8,10,17-20H2,(H,31,34).

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

3-chloro-N-[2-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide has a molecular weight of 488.03 g/mol, XLogP of 6.25, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[2-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide is sourced from PubChem (CID 16978006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).