(Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

C20H22N4O2 — CID 108829302

IUPAC(Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
SMILESCN(C)c1ccc(N/C=C(/C#N)C(=O)NCCc2ccc(O)cc2)cc1
InChIInChI=1S/C20H22N4O2/c1-24(2)18-7-5-17(6-8-18)23-14-16(13-21)20(26)22-12-11-15-3-9-19(25)10-4-15/h3-10,14,23,25H,11-12H2,1-2H3,(H,22,26)/b16-14-
InChIKeyVWQOATCWWPKGTK-PEZBUJJGSA-N
MW350.42 g/mol
LogP2.64
Rot. Bonds7

About (Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

(Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide (PubChem CID 108829302) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
PubChem CID108829302
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name(Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
SMILESCN(C)c1ccc(N/C=C(/C#N)C(=O)NCCc2ccc(O)cc2)cc1
InChIInChI=1S/C20H22N4O2/c1-24(2)18-7-5-17(6-8-18)23-14-16(13-21)20(26)22-12-11-15-3-9-19(25)10-4-15/h3-10,14,23,25H,11-12H2,1-2H3,(H,22,26)/b16-14-
InChIKeyVWQOATCWWPKGTK-PEZBUJJGSA-N
XLogP2.64
TPSA88.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-(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-(3,5-dimethylanilino)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829346
(Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829320
(Z)-2-cyano-3-(4-methoxyanilino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838787
(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-(pyridin-3-ylamino)prop-2-enamide
CID 108829283
(Z)-2-cyano-3-[3-(dimethylamino)propylamino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829272
(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-(pentylamino)prop-2-enamide
CID 108829245
(Z)-2-cyano-3-(2,6-difluoroanilino)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829250
3-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]propanoic acid
CID 108829093
(Z)-2-cyano-3-(2-cyanoanilino)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829117
methyl 3-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]propanoate
CID 108829409

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide (CID 108829302) is (Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide is CN(C)c1ccc(N/C=C(/C#N)C(=O)NCCc2ccc(O)cc2)cc1.
What is the InChIKey of (Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide?
The InChIKey is VWQOATCWWPKGTK-PEZBUJJGSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-24(2)18-7-5-17(6-8-18)23-14-16(13-21)20(26)22-12-11-15-3-9-19(25)10-4-15/h3-10,14,23,25H,11-12H2,1-2H3,(H,22,26)/b16-14-.
What are the key properties of (Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide?
(Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide has a molecular weight of 350.42 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 108829302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).