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

C31H35N3O5 — CID 16976902

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

3,4-dimethoxy-N-[2-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]benzamide (PubChem CID 16976902) has the molecular formula C31H35N3O5 and a molecular weight of 529.64 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[2-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dimethoxy-N-[2-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]benzamide
• PubChem CID: 16976902
• Molecular Formula: C31H35N3O5
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.26
• IUPAC Name: 3,4-dimethoxy-N-[2-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]benzamide
• SMILES: C/C=C/c1ccc(OCCCn2c(CCNC(=O)c3ccc(OC)c(OC)c3)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C31H35N3O5/c1-5-9-22-12-14-27(28(20-22)37-3)39-19-8-18-34-25-11-7-6-10-24(25)33-30(34)16-17-32-31(35)23-13-15-26(36-2)29(21-23)38-4/h5-7,9-15,20-21H,8,16-19H2,1-4H3,(H,32,35)/b9-5+
• InChIKey: QMPQCVTVCWKKOT-WEVVVXLNSA-N
• XLogP: 5.54
• TPSA: 83.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	5.54
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-[2-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]benzamide?

The IUPAC name of 3,4-dimethoxy-N-[2-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]benzamide (CID 16976902) is 3,4-dimethoxy-N-[2-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]benzamide.

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

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

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

The InChIKey is QMPQCVTVCWKKOT-WEVVVXLNSA-N. The full InChI is InChI=1S/C31H35N3O5/c1-5-9-22-12-14-27(28(20-22)37-3)39-19-8-18-34-25-11-7-6-10-24(25)33-30(34)16-17-32-31(35)23-13-15-26(36-2)29(21-23)38-4/h5-7,9-15,20-21H,8,16-19H2,1-4H3,(H,32,35)/b9-5+.

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

3,4-dimethoxy-N-[2-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]benzamide has a molecular weight of 529.64 g/mol, XLogP of 5.54, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dimethoxy-N-[2-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]benzamide is sourced from PubChem (CID 16976902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).