N-[5-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide

C33H39N3O3 — CID 16991946

About N-[5-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide

N-[5-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide (PubChem CID 16991946) has the molecular formula C33H39N3O3 and a molecular weight of 525.69 g/mol. Its IUPAC name is N-[5-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[5-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide
• PubChem CID: 16991946
• Molecular Formula: C33H39N3O3
• Molecular Weight: 525.69 g/mol
• Exact Mass: 525.30
• IUPAC Name: N-[5-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide
• SMILES: C/C=C/c1ccc(OCCCn2c(CCCCCNC(=O)c3ccc(C)cc3)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C33H39N3O3/c1-4-11-26-17-20-30(31(24-26)38-3)39-23-10-22-36-29-13-8-7-12-28(29)35-32(36)14-6-5-9-21-34-33(37)27-18-15-25(2)16-19-27/h4,7-8,11-13,15-20,24H,5-6,9-10,14,21-23H2,1-3H3,(H,34,37)/b11-4+
• InChIKey: ZACMWDCGTNBJGH-NYYWCZLTSA-N
• XLogP: 7.00
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.69
LogP ≤ 5	7.00
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 N-[5-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide?

The IUPAC name of N-[5-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide (CID 16991946) is N-[5-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide.

What is the SMILES notation for N-[5-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide?

The canonical SMILES for N-[5-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide is C/C=C/c1ccc(OCCCn2c(CCCCCNC(=O)c3ccc(C)cc3)nc3ccccc32)c(OC)c1.

What is the InChIKey of N-[5-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide?

The InChIKey is ZACMWDCGTNBJGH-NYYWCZLTSA-N. The full InChI is InChI=1S/C33H39N3O3/c1-4-11-26-17-20-30(31(24-26)38-3)39-23-10-22-36-29-13-8-7-12-28(29)35-32(36)14-6-5-9-21-34-33(37)27-18-15-25(2)16-19-27/h4,7-8,11-13,15-20,24H,5-6,9-10,14,21-23H2,1-3H3,(H,34,37)/b11-4+.

What are the key properties of N-[5-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide?

N-[5-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide has a molecular weight of 525.69 g/mol, XLogP of 7.00, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide is sourced from PubChem (CID 16991946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).