[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate

C17H22N2O6 — CID 42970338

IUPAC[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCCNC(=O)NC(=O)C(C)OC(=O)/C=C/c1cc(OC)ccc1OC
InChIInChI=1S/C17H22N2O6/c1-5-18-17(22)19-16(21)11(2)25-15(20)9-6-12-10-13(23-3)7-8-14(12)24-4/h6-11H,5H2,1-4H3,(H2,18,19,21,22)/b9-6+
InChIKeyBMYXRGDJMMVETO-RMKNXTFCSA-N
MW350.37 g/mol
LogP1.49
Rot. Bonds7

About [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate

[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 42970338) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
PubChem CID42970338
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Name[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCCNC(=O)NC(=O)C(C)OC(=O)/C=C/c1cc(OC)ccc1OC
InChIInChI=1S/C17H22N2O6/c1-5-18-17(22)19-16(21)11(2)25-15(20)9-6-12-10-13(23-3)7-8-14(12)24-4/h6-11H,5H2,1-4H3,(H2,18,19,21,22)/b9-6+
InChIKeyBMYXRGDJMMVETO-RMKNXTFCSA-N
XLogP1.49
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8604428
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 2464579
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653794
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949531
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653838
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653811
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 6071334
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7043369
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 11919396
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 2482034
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-methylsulfanylphenyl)prop-2-enoate
CID 4517075
N'-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]-2-(4-ethoxyphenoxy)propanehydrazide
CID 55343921

Frequently Asked Questions

What is the IUPAC name of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate (CID 42970338) is [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate is CCNC(=O)NC(=O)C(C)OC(=O)/C=C/c1cc(OC)ccc1OC.
What is the InChIKey of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is BMYXRGDJMMVETO-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H22N2O6/c1-5-18-17(22)19-16(21)11(2)25-15(20)9-6-12-10-13(23-3)7-8-14(12)24-4/h6-11H,5H2,1-4H3,(H2,18,19,21,22)/b9-6+.
What are the key properties of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 350.37 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 42970338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).