ethyl 2-[[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]amino]acetate

C15H17N3O3 — CID 108817490

IUPACethyl 2-[[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]amino]acetate
SMILESCCOC(=O)CN/C=C(/C#N)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C15H17N3O3/c1-3-21-14(19)10-17-9-12(8-16)15(20)18-13-6-4-11(2)5-7-13/h4-7,9,17H,3,10H2,1-2H3,(H,18,20)/b12-9-
InChIKeyUZFYLUFFKNVMCK-XFXZXTDPSA-N
MW287.32 g/mol
LogP1.49
Rot. Bonds6

About ethyl 2-[[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]amino]acetate

ethyl 2-[[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]amino]acetate (PubChem CID 108817490) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is ethyl 2-[[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]amino]acetate
PubChem CID108817490
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Nameethyl 2-[[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]amino]acetate
SMILESCCOC(=O)CN/C=C(/C#N)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C15H17N3O3/c1-3-21-14(19)10-17-9-12(8-16)15(20)18-13-6-4-11(2)5-7-13/h4-7,9,17H,3,10H2,1-2H3,(H,18,20)/b12-9-
InChIKeyUZFYLUFFKNVMCK-XFXZXTDPSA-N
XLogP1.49
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]acetate
CID 108818236
ethyl 2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)-3-oxoprop-1-enyl]amino]acetate
CID 108815266
ethyl 4-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]benzoate
CID 108824227
ethyl 4-[[(Z)-2-cyano-3-(2-hydroxypropylamino)prop-2-enoyl]amino]benzoate
CID 108824034
ethyl 2-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]acetate
CID 108840195
ethyl 2-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]acetate
CID 108829411
(Z)-N-(4-aminophenyl)-2-cyano-3-(propylamino)prop-2-enamide
CID 108817925
ethyl N-[2-cyano-3-(4-methylanilino)prop-2-enoyl]carbamate
CID 70546394
(Z)-2-cyano-3-(4-cyanoanilino)-N-(4-methylphenyl)prop-2-enamide
CID 108817306
ethyl 4-[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108817479
(Z)-2-cyano-3-[(4-methylphenyl)methylamino]-N-(4-nitrophenyl)prop-2-enamide
CID 108852993
2-cyano-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)prop-2-enamide
CID 75895568

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]amino]acetate?
The IUPAC name of ethyl 2-[[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]amino]acetate (CID 108817490) is ethyl 2-[[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]amino]acetate is CCOC(=O)CN/C=C(/C#N)C(=O)Nc1ccc(C)cc1.
What is the InChIKey of ethyl 2-[[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]amino]acetate?
The InChIKey is UZFYLUFFKNVMCK-XFXZXTDPSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-3-21-14(19)10-17-9-12(8-16)15(20)18-13-6-4-11(2)5-7-13/h4-7,9,17H,3,10H2,1-2H3,(H,18,20)/b12-9-.
What are the key properties of ethyl 2-[[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]amino]acetate?
ethyl 2-[[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]amino]acetate has a molecular weight of 287.32 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]amino]acetate is sourced from PubChem (CID 108817490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).