(E)-N-[3H-benzimidazol-5-yl(phenyl)methyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide

C25H23N3O2 — CID 42940820

About (E)-N-[3H-benzimidazol-5-yl(phenyl)methyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide

(E)-N-[3H-benzimidazol-5-yl(phenyl)methyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide (PubChem CID 42940820) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is (E)-N-[3H-benzimidazol-5-yl(phenyl)methyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3H-benzimidazol-5-yl(phenyl)methyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide
• PubChem CID: 42940820
• Molecular Formula: C25H23N3O2
• Molecular Weight: 397.48 g/mol
• Exact Mass: 397.18
• IUPAC Name: (E)-N-[3H-benzimidazol-5-yl(phenyl)methyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide
• SMILES: CC1CC1c1ccc(/C=C/C(=O)NC(c2ccccc2)c2ccc3nc[nH]c3c2)o1
• InChI: InChI=1S/C25H23N3O2/c1-16-13-20(16)23-11-8-19(30-23)9-12-24(29)28-25(17-5-3-2-4-6-17)18-7-10-21-22(14-18)27-15-26-21/h2-12,14-16,20,25H,13H2,1H3,(H,26,27)(H,28,29)/b12-9+
• InChIKey: KNSLOEKPQSXQAP-FMIVXFBMSA-N
• XLogP: 5.20
• TPSA: 70.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.48
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3H-benzimidazol-5-yl(phenyl)methyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide?

The IUPAC name of (E)-N-[3H-benzimidazol-5-yl(phenyl)methyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide (CID 42940820) is (E)-N-[3H-benzimidazol-5-yl(phenyl)methyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-N-[3H-benzimidazol-5-yl(phenyl)methyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide?

The canonical SMILES for (E)-N-[3H-benzimidazol-5-yl(phenyl)methyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide is CC1CC1c1ccc(/C=C/C(=O)NC(c2ccccc2)c2ccc3nc[nH]c3c2)o1.

What is the InChIKey of (E)-N-[3H-benzimidazol-5-yl(phenyl)methyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide?

The InChIKey is KNSLOEKPQSXQAP-FMIVXFBMSA-N. The full InChI is InChI=1S/C25H23N3O2/c1-16-13-20(16)23-11-8-19(30-23)9-12-24(29)28-25(17-5-3-2-4-6-17)18-7-10-21-22(14-18)27-15-26-21/h2-12,14-16,20,25H,13H2,1H3,(H,26,27)(H,28,29)/b12-9+.

What are the key properties of (E)-N-[3H-benzimidazol-5-yl(phenyl)methyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide?

(E)-N-[3H-benzimidazol-5-yl(phenyl)methyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide has a molecular weight of 397.48 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3H-benzimidazol-5-yl(phenyl)methyl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 42940820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).