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

C34H41N3O5 — CID 16990974

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

3,4-dimethoxy-N-[5-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pentyl]benzamide (PubChem CID 16990974) has the molecular formula C34H41N3O5 and a molecular weight of 571.72 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[5-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pentyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dimethoxy-N-[5-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pentyl]benzamide
• PubChem CID: 16990974
• Molecular Formula: C34H41N3O5
• Molecular Weight: 571.72 g/mol
• Exact Mass: 571.30
• IUPAC Name: 3,4-dimethoxy-N-[5-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pentyl]benzamide
• SMILES: C/C=C/c1ccc(OCCCn2c(CCCCCNC(=O)c3ccc(OC)c(OC)c3)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C34H41N3O5/c1-5-12-25-16-18-30(31(23-25)40-3)42-22-11-21-37-28-14-9-8-13-27(28)36-33(37)15-7-6-10-20-35-34(38)26-17-19-29(39-2)32(24-26)41-4/h5,8-9,12-14,16-19,23-24H,6-7,10-11,15,20-22H2,1-4H3,(H,35,38)/b12-5+
• InChIKey: AYEREMSVJBSCSO-LFYBBSHMSA-N
• XLogP: 6.71
• TPSA: 83.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.72
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[5-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pentyl]benzamide?

The IUPAC name of 3,4-dimethoxy-N-[5-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pentyl]benzamide (CID 16990974) is 3,4-dimethoxy-N-[5-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pentyl]benzamide.

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

The canonical SMILES for 3,4-dimethoxy-N-[5-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pentyl]benzamide is C/C=C/c1ccc(OCCCn2c(CCCCCNC(=O)c3ccc(OC)c(OC)c3)nc3ccccc32)c(OC)c1.

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

The InChIKey is AYEREMSVJBSCSO-LFYBBSHMSA-N. The full InChI is InChI=1S/C34H41N3O5/c1-5-12-25-16-18-30(31(23-25)40-3)42-22-11-21-37-28-14-9-8-13-27(28)36-33(37)15-7-6-10-20-35-34(38)26-17-19-29(39-2)32(24-26)41-4/h5,8-9,12-14,16-19,23-24H,6-7,10-11,15,20-22H2,1-4H3,(H,35,38)/b12-5+.

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

3,4-dimethoxy-N-[5-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pentyl]benzamide has a molecular weight of 571.72 g/mol, XLogP of 6.71, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dimethoxy-N-[5-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]pentyl]benzamide is sourced from PubChem (CID 16990974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).