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

C16H19N3O5 — CID 108815266

IUPACethyl 2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)-3-oxoprop-1-enyl]amino]acetate
SMILESCCOC(=O)CN/C=C(/C#N)C(=O)Nc1ccc(OC)c(OC)c1
InChIInChI=1S/C16H19N3O5/c1-4-24-15(20)10-18-9-11(8-17)16(21)19-12-5-6-13(22-2)14(7-12)23-3/h5-7,9,18H,4,10H2,1-3H3,(H,19,21)/b11-9-
InChIKeyMKVRBYRBJWFWRO-LUAWRHEFSA-N
MW333.34 g/mol
LogP1.20
Rot. Bonds8

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

ethyl 2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)-3-oxoprop-1-enyl]amino]acetate (PubChem CID 108815266) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is ethyl 2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)-3-oxoprop-1-enyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)-3-oxoprop-1-enyl]amino]acetate
PubChem CID108815266
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Nameethyl 2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)-3-oxoprop-1-enyl]amino]acetate
SMILESCCOC(=O)CN/C=C(/C#N)C(=O)Nc1ccc(OC)c(OC)c1
InChIInChI=1S/C16H19N3O5/c1-4-24-15(20)10-18-9-11(8-17)16(21)19-12-5-6-13(22-2)14(7-12)23-3/h5-7,9,18H,4,10H2,1-3H3,(H,19,21)/b11-9-
InChIKeyMKVRBYRBJWFWRO-LUAWRHEFSA-N
XLogP1.20
TPSA109.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]amino]acetate
CID 108817490
ethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]acetate
CID 108818236
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-methylpropylamino)prop-2-enamide
CID 108814989
ethyl 4-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoate
CID 108823878
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2-(2-methoxyphenyl)ethylamino]prop-2-enamide
CID 108815281
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]prop-2-enamide
CID 108815262
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-phenylpropylamino)prop-2-enamide
CID 108815300
(Z)-3-[(3-chlorophenyl)methylamino]-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 108815277
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-phenylbutylamino)prop-2-enamide
CID 108815301
ethyl 2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoate
CID 108826859
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-hydroxy-2-methylanilino)prop-2-enamide
CID 108815017
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7481192

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)-3-oxoprop-1-enyl]amino]acetate?
The IUPAC name of ethyl 2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)-3-oxoprop-1-enyl]amino]acetate (CID 108815266) is ethyl 2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)-3-oxoprop-1-enyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)-3-oxoprop-1-enyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)-3-oxoprop-1-enyl]amino]acetate is CCOC(=O)CN/C=C(/C#N)C(=O)Nc1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)-3-oxoprop-1-enyl]amino]acetate?
The InChIKey is MKVRBYRBJWFWRO-LUAWRHEFSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-4-24-15(20)10-18-9-11(8-17)16(21)19-12-5-6-13(22-2)14(7-12)23-3/h5-7,9,18H,4,10H2,1-3H3,(H,19,21)/b11-9-.
What are the key properties of ethyl 2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)-3-oxoprop-1-enyl]amino]acetate?
ethyl 2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)-3-oxoprop-1-enyl]amino]acetate has a molecular weight of 333.34 g/mol, XLogP of 1.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)-3-oxoprop-1-enyl]amino]acetate is sourced from PubChem (CID 108815266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).