(E)-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide

C25H25N3O4 — CID 17098484

About (E)-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide

(E)-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide (PubChem CID 17098484) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is (E)-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 17098484
• Molecular Formula: C25H25N3O4
• Molecular Weight: 431.49 g/mol
• Exact Mass: 431.18
• IUPAC Name: (E)-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
• SMILES: CC1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)cc2)CC1
• InChI: InChI=1S/C25H25N3O4/c1-18-14-16-27(17-15-18)20-8-6-19(7-9-20)26-25(29)13-11-21-10-12-24(32-21)22-4-2-3-5-23(22)28(30)31/h2-13,18H,14-17H2,1H3,(H,26,29)/b13-11+
• InChIKey: CCXMRRLJRLIQMS-ACCUITESSA-N
• XLogP: 5.74
• TPSA: 88.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.49
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide?

The IUPAC name of (E)-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide (CID 17098484) is (E)-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide?

The canonical SMILES for (E)-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide is CC1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)cc2)CC1.

What is the InChIKey of (E)-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide?

The InChIKey is CCXMRRLJRLIQMS-ACCUITESSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-18-14-16-27(17-15-18)20-8-6-19(7-9-20)26-25(29)13-11-21-10-12-24(32-21)22-4-2-3-5-23(22)28(30)31/h2-13,18H,14-17H2,1H3,(H,26,29)/b13-11+.

What are the key properties of (E)-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide?

(E)-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 431.49 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 17098484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).