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

C25H31FN2O — CID 122181329

IUPAC(E)-N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCCCN(CCCCNC(=O)/C=C/c1ccc(F)cc1)C1Cc2ccccc2C1
InChIInChI=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+
InChIKeyJSGNRGPOORCANZ-SDNWHVSQSA-N
MW394.53 g/mol
LogP4.61
Rot. Bonds10

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 CID122181329
Molecular FormulaC25H31FN2O
Molecular Weight394.53 g/mol
Exact Mass394.24
IUPAC Name(E)-N-[4-[2,3-dihydro-1H-inden-2-yl(propyl)amino]butyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCCCN(CCCCNC(=O)/C=C/c1ccc(F)cc1)C1Cc2ccccc2C1
InChIInChI=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+
InChIKeyJSGNRGPOORCANZ-SDNWHVSQSA-N
XLogP4.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.53
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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).