N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methylbut-2-enamide

C17H22N2O4 — CID 43053110

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methylbut-2-enamide
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)C=C(C)C
InChIInChI=1S/C17H22N2O4/c1-4-19(17(21)9-12(2)3)11-16(20)18-13-5-6-14-15(10-13)23-8-7-22-14/h5-6,9-10H,4,7-8,11H2,1-3H3,(H,18,20)
InChIKeyYJFRDPNZMYDLTQ-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.21
Rot. Bonds5

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methylbut-2-enamide

N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methylbut-2-enamide (PubChem CID 43053110) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methylbut-2-enamide
PubChem CID43053110
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methylbut-2-enamide
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)C=C(C)C
InChIInChI=1S/C17H22N2O4/c1-4-19(17(21)9-12(2)3)11-16(20)18-13-5-6-14-15(10-13)23-8-7-22-14/h5-6,9-10H,4,7-8,11H2,1-3H3,(H,18,20)
InChIKeyYJFRDPNZMYDLTQ-UHFFFAOYSA-N
XLogP2.21
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-4-methylpentanamide
CID 43008615
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3,5-difluorobenzamide
CID 27833437
1-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylcyclopropane-1-carboxamide;hydrochloride
CID 119682005
3,5-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide
CID 27833523
(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-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 46554991
methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]benzoate
CID 27833410
4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672229
2-[cyclopropylcarbamothioyl(ethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 8770907
(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-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylprop-2-enamide
CID 43008618
2-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide
CID 4786420

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methylbut-2-enamide?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methylbut-2-enamide (CID 43053110) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methylbut-2-enamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methylbut-2-enamide?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methylbut-2-enamide is CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)C=C(C)C.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methylbut-2-enamide?
The InChIKey is YJFRDPNZMYDLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-4-19(17(21)9-12(2)3)11-16(20)18-13-5-6-14-15(10-13)23-8-7-22-14/h5-6,9-10H,4,7-8,11H2,1-3H3,(H,18,20).
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methylbut-2-enamide?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methylbut-2-enamide has a molecular weight of 318.37 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methylbut-2-enamide is sourced from PubChem (CID 43053110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).