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

C36H45N3O6 — CID 16991165

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

3,4,5-trimethoxy-N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]benzamide (PubChem CID 16991165) has the molecular formula C36H45N3O6 and a molecular weight of 615.77 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]benzamide.

Molecular Properties

• Compound Name: 3,4,5-trimethoxy-N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]benzamide
• PubChem CID: 16991165
• Molecular Formula: C36H45N3O6
• Molecular Weight: 615.77 g/mol
• Exact Mass: 615.33
• IUPAC Name: 3,4,5-trimethoxy-N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]benzamide
• SMILES: C/C=C/c1ccc(OCCCCn2c(CCCCCNC(=O)c3cc(OC)c(OC)c(OC)c3)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C36H45N3O6/c1-6-14-26-18-19-30(31(23-26)41-2)45-22-13-12-21-39-29-16-10-9-15-28(29)38-34(39)17-8-7-11-20-37-36(40)27-24-32(42-3)35(44-5)33(25-27)43-4/h6,9-10,14-16,18-19,23-25H,7-8,11-13,17,20-22H2,1-5H3,(H,37,40)/b14-6+
• InChIKey: LROXIJIPZCKCIR-MKMNVTDBSA-N
• XLogP: 7.11
• TPSA: 93.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.77
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3,4,5-trimethoxy-N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]benzamide (CID 16991165) is 3,4,5-trimethoxy-N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]benzamide.

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

The canonical SMILES for 3,4,5-trimethoxy-N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]benzamide is C/C=C/c1ccc(OCCCCn2c(CCCCCNC(=O)c3cc(OC)c(OC)c(OC)c3)nc3ccccc32)c(OC)c1.

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

The InChIKey is LROXIJIPZCKCIR-MKMNVTDBSA-N. The full InChI is InChI=1S/C36H45N3O6/c1-6-14-26-18-19-30(31(23-26)41-2)45-22-13-12-21-39-29-16-10-9-15-28(29)38-34(39)17-8-7-11-20-37-36(40)27-24-32(42-3)35(44-5)33(25-27)43-4/h6,9-10,14-16,18-19,23-25H,7-8,11-13,17,20-22H2,1-5H3,(H,37,40)/b14-6+.

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

3,4,5-trimethoxy-N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]benzamide has a molecular weight of 615.77 g/mol, XLogP of 7.11, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-trimethoxy-N-[5-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]pentyl]benzamide is sourced from PubChem (CID 16991165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).