N-[(1S)-1-[1-[3-(2,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide

C25H27N3O3 — CID 42100830

About N-[(1S)-1-[1-[3-(2,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide

N-[(1S)-1-[1-[3-(2,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide (PubChem CID 42100830) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[(1S)-1-[1-[3-(2,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[1-[3-(2,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide
• PubChem CID: 42100830
• Molecular Formula: C25H27N3O3
• Molecular Weight: 417.51 g/mol
• Exact Mass: 417.21
• IUPAC Name: N-[(1S)-1-[1-[3-(2,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide
• SMILES: Cc1ccc(C)c(OCCCn2c([C@H](C)NC(=O)c3ccco3)nc3ccccc32)c1
• InChI: InChI=1S/C25H27N3O3/c1-17-11-12-18(2)23(16-17)31-15-7-13-28-21-9-5-4-8-20(21)27-24(28)19(3)26-25(29)22-10-6-14-30-22/h4-6,8-12,14,16,19H,7,13,15H2,1-3H3,(H,26,29)/t19-/m0/s1
• InChIKey: FZNAADKKCCTLCT-IBGZPJMESA-N
• XLogP: 5.21
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.51
LogP ≤ 5	5.21
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-[3-(2,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide?

The IUPAC name of N-[(1S)-1-[1-[3-(2,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide (CID 42100830) is N-[(1S)-1-[1-[3-(2,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide.

What is the SMILES notation for N-[(1S)-1-[1-[3-(2,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide?

The canonical SMILES for N-[(1S)-1-[1-[3-(2,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide is Cc1ccc(C)c(OCCCn2c([C@H](C)NC(=O)c3ccco3)nc3ccccc32)c1.

What is the InChIKey of N-[(1S)-1-[1-[3-(2,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide?

The InChIKey is FZNAADKKCCTLCT-IBGZPJMESA-N. The full InChI is InChI=1S/C25H27N3O3/c1-17-11-12-18(2)23(16-17)31-15-7-13-28-21-9-5-4-8-20(21)27-24(28)19(3)26-25(29)22-10-6-14-30-22/h4-6,8-12,14,16,19H,7,13,15H2,1-3H3,(H,26,29)/t19-/m0/s1.

What are the key properties of N-[(1S)-1-[1-[3-(2,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide?

N-[(1S)-1-[1-[3-(2,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[1-[3-(2,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide is sourced from PubChem (CID 42100830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).