(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide

C14H16N2O4 — CID 82108558

IUPAC(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
SMILESCC(C)(CO)NC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIInChI=1S/C14H16N2O4/c1-14(2,8-17)16-13(20)10(7-15)5-9-3-4-11(18)12(19)6-9/h3-6,17-19H,8H2,1-2H3,(H,16,20)/b10-5+
InChIKeyLPTWQLAATZUCDR-BJMVGYQFSA-N
MW276.29 g/mol
LogP0.89
Rot. Bonds4

About (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide

(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide (PubChem CID 82108558) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
PubChem CID82108558
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
SMILESCC(C)(CO)NC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIInChI=1S/C14H16N2O4/c1-14(2,8-17)16-13(20)10(7-15)5-9-3-4-11(18)12(19)6-9/h3-6,17-19H,8H2,1-2H3,(H,16,20)/b10-5+
InChIKeyLPTWQLAATZUCDR-BJMVGYQFSA-N
XLogP0.89
TPSA113.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

(Z)-2-cyano-N-[2-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 177457792
(E)-2-cyano-N-[3-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide;ethane
CID 143049818
(E)-2-cyano-N-[4-[[4-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 5467485
2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedinitrile
CID 163008841
2-cyano-3-(3,4-dihydroxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 6710706
(E)-2-cyano-3-[6-(dimethylamino)naphthalen-2-yl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide
CID 144927939
(E)-2-cyano-N-(1-hydroxy-2-methylpropan-2-yl)-3-[4-(2-morpholin-4-ylethylamino)phenyl]prop-2-enamide
CID 144927766
2-(3,4-dihydroxybenzoyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
CID 2057
(E)-3-(3,4-dihydroxyphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
CID 126385934
(Z)-2-cyano-3-(3,4-dihydroxyphenyl)-N-ethylprop-2-enethioamide
CID 177341664
(E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide;2-methylpropane
CID 144928042
(E)-2-cyano-N-(hydroxymethyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 58602281

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide (CID 82108558) is (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide is CC(C)(CO)NC(=O)/C(C#N)=C/c1ccc(O)c(O)c1.
What is the InChIKey of (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide?
The InChIKey is LPTWQLAATZUCDR-BJMVGYQFSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-14(2,8-17)16-13(20)10(7-15)5-9-3-4-11(18)12(19)6-9/h3-6,17-19H,8H2,1-2H3,(H,16,20)/b10-5+.
What are the key properties of (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide?
(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide has a molecular weight of 276.29 g/mol, XLogP of 0.89, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide is sourced from PubChem (CID 82108558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).