N-[(1S)-1-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide

C25H27N3O3 — CID 42100788

About N-[(1S)-1-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide

N-[(1S)-1-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide (PubChem CID 42100788) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[(1S)-1-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide
• PubChem CID: 42100788
• Molecular Formula: C25H27N3O3
• Molecular Weight: 417.51 g/mol
• Exact Mass: 417.21
• IUPAC Name: N-[(1S)-1-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide
• SMILES: Cc1ccccc1OCCCCn1c([C@H](C)NC(=O)c2ccco2)nc2ccccc21
• InChI: InChI=1S/C25H27N3O3/c1-18-10-3-6-13-22(18)30-16-8-7-15-28-21-12-5-4-11-20(21)27-24(28)19(2)26-25(29)23-14-9-17-31-23/h3-6,9-14,17,19H,7-8,15-16H2,1-2H3,(H,26,29)/t19-/m0/s1
• InChIKey: HGCWSMVXTHKIFH-IBGZPJMESA-N
• XLogP: 5.29
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.51
LogP ≤ 5	5.29
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-[(1S)-1-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide?

The IUPAC name of N-[(1S)-1-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide (CID 42100788) is N-[(1S)-1-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide.

What is the SMILES notation for N-[(1S)-1-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide?

The canonical SMILES for N-[(1S)-1-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide is Cc1ccccc1OCCCCn1c([C@H](C)NC(=O)c2ccco2)nc2ccccc21.

What is the InChIKey of N-[(1S)-1-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide?

The InChIKey is HGCWSMVXTHKIFH-IBGZPJMESA-N. The full InChI is InChI=1S/C25H27N3O3/c1-18-10-3-6-13-22(18)30-16-8-7-15-28-21-12-5-4-11-20(21)27-24(28)19(2)26-25(29)23-14-9-17-31-23/h3-6,9-14,17,19H,7-8,15-16H2,1-2H3,(H,26,29)/t19-/m0/s1.

What are the key properties of N-[(1S)-1-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide?

N-[(1S)-1-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide is sourced from PubChem (CID 42100788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).