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

C14H16N4O3 — CID 108818236

IUPACethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]acetate
SMILESCCOC(=O)CN/C=C(/C#N)C(=O)Nc1ccc(N)cc1
InChIInChI=1S/C14H16N4O3/c1-2-21-13(19)9-17-8-10(7-15)14(20)18-12-5-3-11(16)4-6-12/h3-6,8,17H,2,9,16H2,1H3,(H,18,20)/b10-8-
InChIKeyDFRBANRIMJCBMR-NTMALXAHSA-N
MW288.31 g/mol
LogP0.77
Rot. Bonds6

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

ethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]acetate (PubChem CID 108818236) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is ethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]acetate
PubChem CID108818236
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Nameethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]acetate
SMILESCCOC(=O)CN/C=C(/C#N)C(=O)Nc1ccc(N)cc1
InChIInChI=1S/C14H16N4O3/c1-2-21-13(19)9-17-8-10(7-15)14(20)18-12-5-3-11(16)4-6-12/h3-6,8,17H,2,9,16H2,1H3,(H,18,20)/b10-8-
InChIKeyDFRBANRIMJCBMR-NTMALXAHSA-N
XLogP0.77
TPSA117.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]amino]acetate
CID 108817490
ethyl 2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)-3-oxoprop-1-enyl]amino]acetate
CID 108815266
(Z)-N-(4-aminophenyl)-2-cyano-3-(propylamino)prop-2-enamide
CID 108817925
ethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108817943
(Z)-N-(4-aminophenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108817977
ethyl 2-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]acetate
CID 108840195
ethyl 4-[[(Z)-2-cyano-3-(2-hydroxypropylamino)prop-2-enoyl]amino]benzoate
CID 108824034
ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate
CID 13010812
(Z)-N-(4-aminophenyl)-2-cyano-3-(2-hydroxy-5-methylanilino)prop-2-enamide
CID 108818080
(Z)-N-(4-aminophenyl)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]prop-2-enamide
CID 108817949
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-[(3-methoxyphenyl)methylamino]prop-2-enamide
CID 108818245

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]acetate?
The IUPAC name of ethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]acetate (CID 108818236) is ethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]acetate is CCOC(=O)CN/C=C(/C#N)C(=O)Nc1ccc(N)cc1.
What is the InChIKey of ethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]acetate?
The InChIKey is DFRBANRIMJCBMR-NTMALXAHSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-2-21-13(19)9-17-8-10(7-15)14(20)18-12-5-3-11(16)4-6-12/h3-6,8,17H,2,9,16H2,1H3,(H,18,20)/b10-8-.
What are the key properties of ethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]acetate?
ethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]acetate has a molecular weight of 288.31 g/mol, XLogP of 0.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]acetate is sourced from PubChem (CID 108818236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).