(E)-N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-3-(4-fluorophenyl)prop-2-enamide

C₂₅H₃₁FN₂O — CID 122181329

About (E)-N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-3-(4-fluorophenyl)prop-2-enamide

(E)-N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 122181329) has the molecular formula C₂₅H₃₁FN₂O and a molecular weight of 394.53 g/mol. Its IUPAC name is (E)-N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-3-(4-fluorophenyl)prop-2-enamide
• PubChem CID: 122181329
• Molecular Formula: C₂₅H₃₁FN₂O
• Molecular Weight: 394.53 g/mol
• Exact Mass: 394.24
• IUPAC Name: (E)-N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-3-(4-fluorophenyl)prop-2-enamide
• SMILES: CCCN(CCCCNC(=O)/C=C/c1ccc(F)cc1)C1Cc2ccccc2C1
• InChI: InChI=1S/C25H31FN2O/c1-2-16-28(24-18-21-7-3-4-8-22(21)19-24)17-6-5-15-27-25(29)14-11-20-9-12-23(26)13-10-20/h3-4,7-14,24H,2,5-6,15-19H2,1H3,(H,27,29)/b14-11+
• InChIKey: JSGNRGPOORCANZ-SDNWHVSQSA-N
• XLogP: 4.61
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.53
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-3-(4-fluorophenyl)prop-2-enamide?

The IUPAC name of (E)-N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-3-(4-fluorophenyl)prop-2-enamide (CID 122181329) is (E)-N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-3-(4-fluorophenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-3-(4-fluorophenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-3-(4-fluorophenyl)prop-2-enamide is CCCN(CCCCNC(=O)/C=C/c1ccc(F)cc1)C1Cc2ccccc2C1.

What is the InChIKey of (E)-N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-3-(4-fluorophenyl)prop-2-enamide?

The InChIKey is JSGNRGPOORCANZ-SDNWHVSQSA-N. The full InChI is InChI=1S/C25H31FN2O/c1-2-16-28(24-18-21-7-3-4-8-22(21)19-24)17-6-5-15-27-25(29)14-11-20-9-12-23(26)13-10-20/h3-4,7-14,24H,2,5-6,15-19H2,1H3,(H,27,29)/b14-11+.

What are the key properties of (E)-N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-3-(4-fluorophenyl)prop-2-enamide?

(E)-N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 394.53 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 122181329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122181329 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.