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

C18H17N3O2 — CID 108829246

IUPAC(Z)-3-anilino-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
SMILESN#C/C(=C/Nc1ccccc1)C(=O)NCCc1ccc(O)cc1
InChIInChI=1S/C18H17N3O2/c19-12-15(13-21-16-4-2-1-3-5-16)18(23)20-11-10-14-6-8-17(22)9-7-14/h1-9,13,21-22H,10-11H2,(H,20,23)/b15-13-
InChIKeyRHTHVHNEHDJCHD-SQFISAMPSA-N
MW307.35 g/mol
LogP2.57
Rot. Bonds6

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

(Z)-3-anilino-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide (PubChem CID 108829246) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is (Z)-3-anilino-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-anilino-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
PubChem CID108829246
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name(Z)-3-anilino-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
SMILESN#C/C(=C/Nc1ccccc1)C(=O)NCCc1ccc(O)cc1
InChIInChI=1S/C18H17N3O2/c19-12-15(13-21-16-4-2-1-3-5-16)18(23)20-11-10-14-6-8-17(22)9-7-14/h1-9,13,21-22H,10-11H2,(H,20,23)/b15-13-
InChIKeyRHTHVHNEHDJCHD-SQFISAMPSA-N
XLogP2.57
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.57
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

(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-(4-methylanilino)prop-2-enamide
CID 108829092
(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-(pyridin-3-ylamino)prop-2-enamide
CID 108829283
(Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829302
(Z)-2-cyano-3-(3,5-dimethylanilino)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829346
(Z)-2-cyano-3-(2-cyanoanilino)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829117
(Z)-N-benzyl-2-cyano-3-(4-hydroxyanilino)prop-2-enamide
CID 108842121
(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
(E)-2-cyano-3-(3,5-dimethylanilino)-N-(2-phenylethyl)prop-2-enamide
CID 7459702
3-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817698
(Z)-2-cyano-3-(naphthalen-2-ylamino)-N-(2-phenylethyl)prop-2-enamide
CID 108835248
(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)-3-anilino-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-3-anilino-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide (CID 108829246) is (Z)-3-anilino-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-anilino-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-anilino-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide is N#C/C(=C/Nc1ccccc1)C(=O)NCCc1ccc(O)cc1.
What is the InChIKey of (Z)-3-anilino-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide?
The InChIKey is RHTHVHNEHDJCHD-SQFISAMPSA-N. The full InChI is InChI=1S/C18H17N3O2/c19-12-15(13-21-16-4-2-1-3-5-16)18(23)20-11-10-14-6-8-17(22)9-7-14/h1-9,13,21-22H,10-11H2,(H,20,23)/b15-13-.
What are the key properties of (Z)-3-anilino-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide?
(Z)-3-anilino-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide has a molecular weight of 307.35 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-anilino-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 108829246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).