(Z)-2-cyano-3-(3,5-dimethylanilino)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

C20H21N3O2 — CID 108829346

IUPAC(Z)-2-cyano-3-(3,5-dimethylanilino)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
SMILESCc1cc(C)cc(N/C=C(/C#N)C(=O)NCCc2ccc(O)cc2)c1
InChIInChI=1S/C20H21N3O2/c1-14-9-15(2)11-18(10-14)23-13-17(12-21)20(25)22-8-7-16-3-5-19(24)6-4-16/h3-6,9-11,13,23-24H,7-8H2,1-2H3,(H,22,25)/b17-13-
InChIKeyFYUYROCHPLTVRI-LGMDPLHJSA-N
MW335.41 g/mol
LogP3.19
Rot. Bonds6

About (Z)-2-cyano-3-(3,5-dimethylanilino)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

(Z)-2-cyano-3-(3,5-dimethylanilino)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide (PubChem CID 108829346) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3,5-dimethylanilino)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(3,5-dimethylanilino)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
PubChem CID108829346
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name(Z)-2-cyano-3-(3,5-dimethylanilino)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
SMILESCc1cc(C)cc(N/C=C(/C#N)C(=O)NCCc2ccc(O)cc2)c1
InChIInChI=1S/C20H21N3O2/c1-14-9-15(2)11-18(10-14)23-13-17(12-21)20(25)22-8-7-16-3-5-19(24)6-4-16/h3-6,9-11,13,23-24H,7-8H2,1-2H3,(H,22,25)/b17-13-
InChIKeyFYUYROCHPLTVRI-LGMDPLHJSA-N
XLogP3.19
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

(E)-2-cyano-3-(3,5-dimethylanilino)-N-(2-phenylethyl)prop-2-enamide
CID 7459702
(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-(4-methylanilino)prop-2-enamide
CID 108829092
(Z)-3-anilino-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829246
(Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829302
(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-(pyridin-3-ylamino)prop-2-enamide
CID 108829283
(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enamide
CID 108829265
(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829205
(Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829320
(Z)-2-cyano-3-(2,6-difluoroanilino)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829250
(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-(pentylamino)prop-2-enamide
CID 108829245
ethyl N-[2-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]ethyl]carbamate
CID 108829454
(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-N-(2-phenylethyl)prop-2-enamide
CID 108835109

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3,5-dimethylanilino)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(3,5-dimethylanilino)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide (CID 108829346) is (Z)-2-cyano-3-(3,5-dimethylanilino)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(3,5-dimethylanilino)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(3,5-dimethylanilino)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide is Cc1cc(C)cc(N/C=C(/C#N)C(=O)NCCc2ccc(O)cc2)c1.
What is the InChIKey of (Z)-2-cyano-3-(3,5-dimethylanilino)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide?
The InChIKey is FYUYROCHPLTVRI-LGMDPLHJSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-14-9-15(2)11-18(10-14)23-13-17(12-21)20(25)22-8-7-16-3-5-19(24)6-4-16/h3-6,9-11,13,23-24H,7-8H2,1-2H3,(H,22,25)/b17-13-.
What are the key properties of (Z)-2-cyano-3-(3,5-dimethylanilino)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide?
(Z)-2-cyano-3-(3,5-dimethylanilino)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide has a molecular weight of 335.41 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(3,5-dimethylanilino)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 108829346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).