(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]prop-2-enamide

C16H21N3O4 — CID 108815262

IUPAC(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\NC(C)(C)CO)cc1OC
InChIInChI=1S/C16H21N3O4/c1-16(2,10-20)18-9-11(8-17)15(21)19-12-5-6-13(22-3)14(7-12)23-4/h5-7,9,18,20H,10H2,1-4H3,(H,19,21)/b11-9-
InChIKeyFLIAQEANTUCORK-LUAWRHEFSA-N
MW319.36 g/mol
LogP1.41
Rot. Bonds7

About (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]prop-2-enamide

(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]prop-2-enamide (PubChem CID 108815262) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]prop-2-enamide
PubChem CID108815262
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\NC(C)(C)CO)cc1OC
InChIInChI=1S/C16H21N3O4/c1-16(2,10-20)18-9-11(8-17)15(21)19-12-5-6-13(22-3)14(7-12)23-4/h5-7,9,18,20H,10H2,1-4H3,(H,19,21)/b11-9-
InChIKeyFLIAQEANTUCORK-LUAWRHEFSA-N
XLogP1.41
TPSA103.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]prop-2-enamide with MolForge

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Related Compounds

(Z)-2-cyano-3-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-(4-methoxyphenyl)prop-2-enamide
CID 108828662
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-methylpropylamino)prop-2-enamide
CID 108814989
4-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoic acid
CID 108823132
ethyl 2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)-3-oxoprop-1-enyl]amino]acetate
CID 108815266
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)prop-2-enamide
CID 108815043
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide
CID 108815146
(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-(2,3,4-trifluoroanilino)prop-2-enamide
CID 108815253
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-hydroxy-2-methylanilino)prop-2-enamide
CID 108815017
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-phenylpropylamino)prop-2-enamide
CID 108815300
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7481192
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(furan-2-yl)prop-2-enamide
CID 7912177

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]prop-2-enamide (CID 108815262) is (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C\NC(C)(C)CO)cc1OC.
What is the InChIKey of (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]prop-2-enamide?
The InChIKey is FLIAQEANTUCORK-LUAWRHEFSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-16(2,10-20)18-9-11(8-17)15(21)19-12-5-6-13(22-3)14(7-12)23-4/h5-7,9,18,20H,10H2,1-4H3,(H,19,21)/b11-9-.
What are the key properties of (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]prop-2-enamide?
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]prop-2-enamide has a molecular weight of 319.36 g/mol, XLogP of 1.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]prop-2-enamide is sourced from PubChem (CID 108815262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).