N-[(1R)-1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide

C27H31N3O3 — CID 26820144

About N-[(1R)-1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide

N-[(1R)-1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide (PubChem CID 26820144) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is N-[(1R)-1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide
• PubChem CID: 26820144
• Molecular Formula: C27H31N3O3
• Molecular Weight: 445.56 g/mol
• Exact Mass: 445.24
• IUPAC Name: N-[(1R)-1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide
• SMILES: Cc1ccc(C(C)C)c(OCCCn2c([C@@H](C)NC(=O)c3ccco3)nc3ccccc32)c1
• InChI: InChI=1S/C27H31N3O3/c1-18(2)21-13-12-19(3)17-25(21)33-16-8-14-30-23-10-6-5-9-22(23)29-26(30)20(4)28-27(31)24-11-7-15-32-24/h5-7,9-13,15,17-18,20H,8,14,16H2,1-4H3,(H,28,31)/t20-/m1/s1
• InChIKey: MKIJLJGJMYLAGA-HXUWFJFHSA-N
• XLogP: 6.02
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.56
LogP ≤ 5	6.02
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-[(1R)-1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide?

The IUPAC name of N-[(1R)-1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide (CID 26820144) is N-[(1R)-1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide.

What is the SMILES notation for N-[(1R)-1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide?

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

What is the InChIKey of N-[(1R)-1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide?

The InChIKey is MKIJLJGJMYLAGA-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-18(2)21-13-12-19(3)17-25(21)33-16-8-14-30-23-10-6-5-9-22(23)29-26(30)20(4)28-27(31)24-11-7-15-32-24/h5-7,9-13,15,17-18,20H,8,14,16H2,1-4H3,(H,28,31)/t20-/m1/s1.

What are the key properties of N-[(1R)-1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide?

N-[(1R)-1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide has a molecular weight of 445.56 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide is sourced from PubChem (CID 26820144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).