3-methoxy-N-[2-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]ethyl]benzamide

C31H35N3O4 — CID 16978171

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

3-methoxy-N-[2-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]ethyl]benzamide (PubChem CID 16978171) has the molecular formula C31H35N3O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is 3-methoxy-N-[2-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[2-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]ethyl]benzamide
• PubChem CID: 16978171
• Molecular Formula: C31H35N3O4
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.26
• IUPAC Name: 3-methoxy-N-[2-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]ethyl]benzamide
• SMILES: C/C=C/c1ccc(OCCCCn2c(CCNC(=O)c3cccc(OC)c3)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C31H35N3O4/c1-4-10-23-15-16-28(29(21-23)37-3)38-20-8-7-19-34-27-14-6-5-13-26(27)33-30(34)17-18-32-31(35)24-11-9-12-25(22-24)36-2/h4-6,9-16,21-22H,7-8,17-20H2,1-3H3,(H,32,35)/b10-4+
• InChIKey: GZACDJYZPDXKAA-ONNFQVAWSA-N
• XLogP: 5.92
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-methoxy-N-[2-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]ethyl]benzamide (CID 16978171) is 3-methoxy-N-[2-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]ethyl]benzamide.

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

The canonical SMILES for 3-methoxy-N-[2-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]ethyl]benzamide is C/C=C/c1ccc(OCCCCn2c(CCNC(=O)c3cccc(OC)c3)nc3ccccc32)c(OC)c1.

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

The InChIKey is GZACDJYZPDXKAA-ONNFQVAWSA-N. The full InChI is InChI=1S/C31H35N3O4/c1-4-10-23-15-16-28(29(21-23)37-3)38-20-8-7-19-34-27-14-6-5-13-26(27)33-30(34)17-18-32-31(35)24-11-9-12-25(22-24)36-2/h4-6,9-16,21-22H,7-8,17-20H2,1-3H3,(H,32,35)/b10-4+.

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

3-methoxy-N-[2-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]ethyl]benzamide has a molecular weight of 513.64 g/mol, XLogP of 5.92, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[2-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]ethyl]benzamide is sourced from PubChem (CID 16978171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).