methyl 2-[[(E)-4-(4-ethenylanilino)-4-oxobut-2-enyl]-methylamino]acetate

C16H20N2O3 — CID 144832754

IUPACmethyl 2-[[(E)-4-(4-ethenylanilino)-4-oxobut-2-enyl]-methylamino]acetate
SMILESC=Cc1ccc(NC(=O)/C=C/CN(C)CC(=O)OC)cc1
InChIInChI=1S/C16H20N2O3/c1-4-13-7-9-14(10-8-13)17-15(19)6-5-11-18(2)12-16(20)21-3/h4-10H,1,11-12H2,2-3H3,(H,17,19)/b6-5+
InChIKeyGWQYVGSKCISTPA-AATRIKPKSA-N
MW288.35 g/mol
LogP1.93
Rot. Bonds7

About methyl 2-[[(E)-4-(4-ethenylanilino)-4-oxobut-2-enyl]-methylamino]acetate

methyl 2-[[(E)-4-(4-ethenylanilino)-4-oxobut-2-enyl]-methylamino]acetate (PubChem CID 144832754) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl 2-[[(E)-4-(4-ethenylanilino)-4-oxobut-2-enyl]-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(E)-4-(4-ethenylanilino)-4-oxobut-2-enyl]-methylamino]acetate
PubChem CID144832754
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Namemethyl 2-[[(E)-4-(4-ethenylanilino)-4-oxobut-2-enyl]-methylamino]acetate
SMILESC=Cc1ccc(NC(=O)/C=C/CN(C)CC(=O)OC)cc1
InChIInChI=1S/C16H20N2O3/c1-4-13-7-9-14(10-8-13)17-15(19)6-5-11-18(2)12-16(20)21-3/h4-10H,1,11-12H2,2-3H3,(H,17,19)/b6-5+
InChIKeyGWQYVGSKCISTPA-AATRIKPKSA-N
XLogP1.93
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.93
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

(E)-4-(dimethylamino)-N-(4-ethenylphenyl)but-2-enamide
CID 144832726
methyl 2-[methyl-[(2Z)-penta-2,4-dienyl]amino]acetate
CID 134927445
N,N'-bis(4-ethenylphenyl)butanediamide
CID 12519604
4-(dimethylamino)-N-phenylbut-2-enamide
CID 72514761
[1-iodooxy-2-[methyl-[(E)-4-[4-(methylcarbamoyl)anilino]-4-oxobut-2-enyl]amino]ethylidene]oxidanium
CID 142531118
4-[4-(dimethylamino)but-2-enoylamino]benzoyl chloride
CID 123561810
(4-ethenylphenyl)carbamic acid
CID 22352089
methyl 2-[4-(prop-2-enoylamino)phenyl]acetate
CID 14209754
ethyl 2-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
CID 54202462
(E)-4-(dimethylamino)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)but-2-enamide
CID 172614120
4-[[(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoyl]amino]benzoic acid
CID 163403948
5-[4-(dimethylamino)but-2-enoylamino]pyridin-1-ium-2-carboxamide
CID 163886350

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-4-(4-ethenylanilino)-4-oxobut-2-enyl]-methylamino]acetate?
The IUPAC name of methyl 2-[[(E)-4-(4-ethenylanilino)-4-oxobut-2-enyl]-methylamino]acetate (CID 144832754) is methyl 2-[[(E)-4-(4-ethenylanilino)-4-oxobut-2-enyl]-methylamino]acetate.
What is the SMILES notation for methyl 2-[[(E)-4-(4-ethenylanilino)-4-oxobut-2-enyl]-methylamino]acetate?
The canonical SMILES for methyl 2-[[(E)-4-(4-ethenylanilino)-4-oxobut-2-enyl]-methylamino]acetate is C=Cc1ccc(NC(=O)/C=C/CN(C)CC(=O)OC)cc1.
What is the InChIKey of methyl 2-[[(E)-4-(4-ethenylanilino)-4-oxobut-2-enyl]-methylamino]acetate?
The InChIKey is GWQYVGSKCISTPA-AATRIKPKSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-4-13-7-9-14(10-8-13)17-15(19)6-5-11-18(2)12-16(20)21-3/h4-10H,1,11-12H2,2-3H3,(H,17,19)/b6-5+.
What are the key properties of methyl 2-[[(E)-4-(4-ethenylanilino)-4-oxobut-2-enyl]-methylamino]acetate?
methyl 2-[[(E)-4-(4-ethenylanilino)-4-oxobut-2-enyl]-methylamino]acetate has a molecular weight of 288.35 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-4-(4-ethenylanilino)-4-oxobut-2-enyl]-methylamino]acetate is sourced from PubChem (CID 144832754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).