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

C27H35N3O3 — CID 16974492

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

N-[2-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]ethyl]butanamide (PubChem CID 16974492) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-[2-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]ethyl]butanamide.

Molecular Properties

• Compound Name: N-[2-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]ethyl]butanamide
• PubChem CID: 16974492
• Molecular Formula: C27H35N3O3
• Molecular Weight: 449.60 g/mol
• Exact Mass: 449.27
• IUPAC Name: N-[2-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]ethyl]butanamide
• SMILES: C/C=C/c1ccc(OCCCCn2c(CCNC(=O)CCC)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C27H35N3O3/c1-4-10-21-14-15-24(25(20-21)32-3)33-19-9-8-18-30-23-13-7-6-12-22(23)29-26(30)16-17-28-27(31)11-5-2/h4,6-7,10,12-15,20H,5,8-9,11,16-19H2,1-3H3,(H,28,31)/b10-4+
• InChIKey: BOVIGDPCQNLQHF-ONNFQVAWSA-N
• XLogP: 5.40
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.60
LogP ≤ 5	5.40
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-[2-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]ethyl]butanamide?

The IUPAC name of N-[2-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]ethyl]butanamide (CID 16974492) is N-[2-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]ethyl]butanamide.

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

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

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

The InChIKey is BOVIGDPCQNLQHF-ONNFQVAWSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-4-10-21-14-15-24(25(20-21)32-3)33-19-9-8-18-30-23-13-7-6-12-22(23)29-26(30)16-17-28-27(31)11-5-2/h4,6-7,10,12-15,20H,5,8-9,11,16-19H2,1-3H3,(H,28,31)/b10-4+.

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

N-[2-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]ethyl]butanamide has a molecular weight of 449.60 g/mol, XLogP of 5.40, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]ethyl]butanamide is sourced from PubChem (CID 16974492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).