N-[1-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]pyridine-3-carboxamide

C28H30N4O3 — CID 16963829

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

N-[1-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]pyridine-3-carboxamide (PubChem CID 16963829) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is N-[1-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]pyridine-3-carboxamide
• PubChem CID: 16963829
• Molecular Formula: C28H30N4O3
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.23
• IUPAC Name: N-[1-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]pyridine-3-carboxamide
• SMILES: C/C=C/c1ccc(OCCCn2c(C(C)NC(=O)c3cccnc3)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C28H30N4O3/c1-4-9-21-13-14-25(26(18-21)34-3)35-17-8-16-32-24-12-6-5-11-23(24)31-27(32)20(2)30-28(33)22-10-7-15-29-19-22/h4-7,9-15,18-20H,8,16-17H2,1-3H3,(H,30,33)/b9-4+
• InChIKey: CRMFMCGGQMKALA-RUDMXATFSA-N
• XLogP: 5.43
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	5.43
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-[1-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]pyridine-3-carboxamide?

The IUPAC name of N-[1-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]pyridine-3-carboxamide (CID 16963829) is N-[1-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[1-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]pyridine-3-carboxamide is C/C=C/c1ccc(OCCCn2c(C(C)NC(=O)c3cccnc3)nc3ccccc32)c(OC)c1.

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

The InChIKey is CRMFMCGGQMKALA-RUDMXATFSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-4-9-21-13-14-25(26(18-21)34-3)35-17-8-16-32-24-12-6-5-11-23(24)31-27(32)20(2)30-28(33)22-10-7-15-29-19-22/h4-7,9-15,18-20H,8,16-17H2,1-3H3,(H,30,33)/b9-4+.

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

N-[1-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]pyridine-3-carboxamide has a molecular weight of 470.57 g/mol, XLogP of 5.43, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]benzimidazol-2-yl]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 16963829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).