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

C29H32N4O3 — CID 16966450

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

N-[2-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]ethyl]pyridine-2-carboxamide (PubChem CID 16966450) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is N-[2-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]ethyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]ethyl]pyridine-2-carboxamide
• PubChem CID: 16966450
• Molecular Formula: C29H32N4O3
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.25
• IUPAC Name: N-[2-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]ethyl]pyridine-2-carboxamide
• SMILES: C/C=C/c1ccc(OCCCCn2c(CCNC(=O)c3ccccn3)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C29H32N4O3/c1-3-10-22-14-15-26(27(21-22)35-2)36-20-9-8-19-33-25-13-5-4-11-23(25)32-28(33)16-18-31-29(34)24-12-6-7-17-30-24/h3-7,10-15,17,21H,8-9,16,18-20H2,1-2H3,(H,31,34)/b10-3+
• InChIKey: PWJKBGFUHAKREP-XCVCLJGOSA-N
• XLogP: 5.30
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	5.30
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 N-[2-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]ethyl]pyridine-2-carboxamide?

The IUPAC name of N-[2-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]ethyl]pyridine-2-carboxamide (CID 16966450) is N-[2-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]ethyl]pyridine-2-carboxamide.

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

The canonical SMILES for N-[2-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]ethyl]pyridine-2-carboxamide is C/C=C/c1ccc(OCCCCn2c(CCNC(=O)c3ccccn3)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]pyridine-2-carboxamide?

The InChIKey is PWJKBGFUHAKREP-XCVCLJGOSA-N. The full InChI is InChI=1S/C29H32N4O3/c1-3-10-22-14-15-26(27(21-22)35-2)36-20-9-8-19-33-25-13-5-4-11-23(25)32-28(33)16-18-31-29(34)24-12-6-7-17-30-24/h3-7,10-15,17,21H,8-9,16,18-20H2,1-2H3,(H,31,34)/b10-3+.

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

N-[2-[1-[4-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]butyl]benzimidazol-2-yl]ethyl]pyridine-2-carboxamide has a molecular weight of 484.60 g/mol, XLogP of 5.30, 12 rotatable bonds, 1 hydrogen bond donors, and 6 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]pyridine-2-carboxamide is sourced from PubChem (CID 16966450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).