(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(3,4-difluorophenyl)ethyl]-N-methylprop-2-enamide

C19H17F2NO3 — CID 46512352

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(3,4-difluorophenyl)ethyl]-N-methylprop-2-enamide
SMILESCC(c1ccc(F)c(F)c1)N(C)C(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C19H17F2NO3/c1-12(14-5-6-15(20)16(21)10-14)22(2)19(23)8-4-13-3-7-17-18(9-13)25-11-24-17/h3-10,12H,11H2,1-2H3/b8-4+
InChIKeyWRCMCKIHFUXNTC-XBXARRHUSA-N
MW345.35 g/mol
LogP3.93
Rot. Bonds4

About (E)-3-(1,3-benzodioxol-5-yl)-N-[1-(3,4-difluorophenyl)ethyl]-N-methylprop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(3,4-difluorophenyl)ethyl]-N-methylprop-2-enamide (PubChem CID 46512352) has the molecular formula C19H17F2NO3 and a molecular weight of 345.35 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[1-(3,4-difluorophenyl)ethyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(3,4-difluorophenyl)ethyl]-N-methylprop-2-enamide
PubChem CID46512352
Molecular FormulaC19H17F2NO3
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(3,4-difluorophenyl)ethyl]-N-methylprop-2-enamide
SMILESCC(c1ccc(F)c(F)c1)N(C)C(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C19H17F2NO3/c1-12(14-5-6-15(20)16(21)10-14)22(2)19(23)8-4-13-3-7-17-18(9-13)25-11-24-17/h3-10,12H,11H2,1-2H3/b8-4+
InChIKeyWRCMCKIHFUXNTC-XBXARRHUSA-N
XLogP3.93
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(1,3-benzodioxol-5-yl)-N-[1-(3,4-difluorophenyl)ethyl]-N-methylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(3,4-difluorophenyl)ethyl]prop-2-enamide
CID 43010635
(E)-3-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)-pyrimidin-2-ylmethyl]-N-methylprop-2-enamide
CID 102556732
(E)-1-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)prop-2-en-1-one
CID 27113225
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(E)-3-(1,3-benzodioxol-5-yl)-N-(3-hydroxybutyl)-N-methylprop-2-enamide
CID 115673467
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one
CID 39384253
5-(1,3-benzodioxol-5-yl)-N,N-dimethylpenta-2,4-dienamide
CID 3065846
3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide
CID 79023666
(E)-3-(1,3-benzodioxol-5-yl)-N-cycloheptyl-N-methylprop-2-enamide
CID 51287153
3-(1,3-benzodioxol-5-yl)-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-enamide
CID 72688716
(E)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(4-methylcyclohexyl)prop-2-enamide
CID 32915720
(E)-3-(1,3-benzodioxol-5-yl)-N-but-3-yn-2-ylprop-2-enamide
CID 114389707

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[1-(3,4-difluorophenyl)ethyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[1-(3,4-difluorophenyl)ethyl]-N-methylprop-2-enamide (CID 46512352) is (E)-3-(1,3-benzodioxol-5-yl)-N-[1-(3,4-difluorophenyl)ethyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[1-(3,4-difluorophenyl)ethyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[1-(3,4-difluorophenyl)ethyl]-N-methylprop-2-enamide is CC(c1ccc(F)c(F)c1)N(C)C(=O)/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[1-(3,4-difluorophenyl)ethyl]-N-methylprop-2-enamide?
The InChIKey is WRCMCKIHFUXNTC-XBXARRHUSA-N. The full InChI is InChI=1S/C19H17F2NO3/c1-12(14-5-6-15(20)16(21)10-14)22(2)19(23)8-4-13-3-7-17-18(9-13)25-11-24-17/h3-10,12H,11H2,1-2H3/b8-4+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[1-(3,4-difluorophenyl)ethyl]-N-methylprop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(3,4-difluorophenyl)ethyl]-N-methylprop-2-enamide has a molecular weight of 345.35 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[1-(3,4-difluorophenyl)ethyl]-N-methylprop-2-enamide is sourced from PubChem (CID 46512352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).