(E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide

C22H23FN2O5 — CID 46554991

IUPAC(E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)/C=C/c1ccc(OC)c(F)c1
InChIInChI=1S/C22H23FN2O5/c1-3-25(22(27)9-5-15-4-7-18(28-2)17(23)12-15)14-21(26)24-16-6-8-19-20(13-16)30-11-10-29-19/h4-9,12-13H,3,10-11,14H2,1-2H3,(H,24,26)/b9-5+
InChIKeyVQOJLPCOYIGQPY-WEVVVXLNSA-N
MW414.43 g/mol
LogP3.11
Rot. Bonds7

About (E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide

(E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide (PubChem CID 46554991) has the molecular formula C22H23FN2O5 and a molecular weight of 414.43 g/mol. Its IUPAC name is (E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
PubChem CID46554991
Molecular FormulaC22H23FN2O5
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC Name(E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)/C=C/c1ccc(OC)c(F)c1
InChIInChI=1S/C22H23FN2O5/c1-3-25(22(27)9-5-15-4-7-18(28-2)17(23)12-15)14-21(26)24-16-6-8-19-20(13-16)30-11-10-29-19/h4-9,12-13H,3,10-11,14H2,1-2H3,(H,24,26)/b9-5+
InChIKeyVQOJLPCOYIGQPY-WEVVVXLNSA-N
XLogP3.11
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-(4-ethoxy-3-methoxyphenyl)-N-ethylprop-2-enamide
CID 24982975
(E)-3-(4-butoxy-3-methoxyphenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylprop-2-enamide
CID 24978992
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylprop-2-enamide
CID 30781060
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylprop-2-enamide
CID 43008618
(E)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 55453293
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylprop-2-enamide
CID 43021274
(E)-N-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9042657
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methylbut-2-enamide
CID 43053110
(E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-3-(3-fluoro-4-methoxyphenyl)-N-methylprop-2-enamide
CID 9426951
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 1122694
N-ethyl-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]prop-2-enamide
CID 55342247
4-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-fluorobenzamide
CID 27833658

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide (CID 46554991) is (E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide is CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)/C=C/c1ccc(OC)c(F)c1.
What is the InChIKey of (E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The InChIKey is VQOJLPCOYIGQPY-WEVVVXLNSA-N. The full InChI is InChI=1S/C22H23FN2O5/c1-3-25(22(27)9-5-15-4-7-18(28-2)17(23)12-15)14-21(26)24-16-6-8-19-20(13-16)30-11-10-29-19/h4-9,12-13H,3,10-11,14H2,1-2H3,(H,24,26)/b9-5+.
What are the key properties of (E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
(E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide has a molecular weight of 414.43 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 46554991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).