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

C17H16N4O2 — CID 108829283

IUPAC(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-(pyridin-3-ylamino)prop-2-enamide
SMILESN#C/C(=C/Nc1cccnc1)C(=O)NCCc1ccc(O)cc1
InChIInChI=1S/C17H16N4O2/c18-10-14(11-21-15-2-1-8-19-12-15)17(23)20-9-7-13-3-5-16(22)6-4-13/h1-6,8,11-12,21-22H,7,9H2,(H,20,23)/b14-11-
InChIKeyKCVTVAVMOKOXLN-KAMYIIQDSA-N
MW308.34 g/mol
LogP1.97
Rot. Bonds6

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

(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-(pyridin-3-ylamino)prop-2-enamide (PubChem CID 108829283) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is (Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-(pyridin-3-ylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-(pyridin-3-ylamino)prop-2-enamide
PubChem CID108829283
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-(pyridin-3-ylamino)prop-2-enamide
SMILESN#C/C(=C/Nc1cccnc1)C(=O)NCCc1ccc(O)cc1
InChIInChI=1S/C17H16N4O2/c18-10-14(11-21-15-2-1-8-19-12-15)17(23)20-9-7-13-3-5-16(22)6-4-13/h1-6,8,11-12,21-22H,7,9H2,(H,20,23)/b14-11-
InChIKeyKCVTVAVMOKOXLN-KAMYIIQDSA-N
XLogP1.97
TPSA98.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-3-anilino-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829246
3-[[(Z)-2-cyano-3-(pyridin-3-ylamino)prop-2-enoyl]amino]propanoic acid
CID 108817735
(Z)-2-cyano-3-(3,5-dimethylanilino)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829346
(Z)-2-cyano-N-(2-methoxyethyl)-3-(pyridin-3-ylamino)prop-2-enamide
CID 108833372
(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-(4-methylanilino)prop-2-enamide
CID 108829092
(Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829302
(Z)-2-cyano-3-(2,6-difluoroanilino)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829250
(Z)-2-cyano-3-(2-cyanoanilino)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829117
(Z)-2-cyano-3-[2-(dimethylamino)ethylamino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829320
3-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]propanoic acid
CID 108829093
(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enamide
CID 108829265
(E)-2-cyano-3-(3,5-dimethylanilino)-N-(2-phenylethyl)prop-2-enamide
CID 7459702

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-(pyridin-3-ylamino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-(pyridin-3-ylamino)prop-2-enamide (CID 108829283) is (Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-(pyridin-3-ylamino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-(pyridin-3-ylamino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-(pyridin-3-ylamino)prop-2-enamide is N#C/C(=C/Nc1cccnc1)C(=O)NCCc1ccc(O)cc1.
What is the InChIKey of (Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-(pyridin-3-ylamino)prop-2-enamide?
The InChIKey is KCVTVAVMOKOXLN-KAMYIIQDSA-N. The full InChI is InChI=1S/C17H16N4O2/c18-10-14(11-21-15-2-1-8-19-12-15)17(23)20-9-7-13-3-5-16(22)6-4-13/h1-6,8,11-12,21-22H,7,9H2,(H,20,23)/b14-11-.
What are the key properties of (Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-(pyridin-3-ylamino)prop-2-enamide?
(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-(pyridin-3-ylamino)prop-2-enamide has a molecular weight of 308.34 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-(pyridin-3-ylamino)prop-2-enamide is sourced from PubChem (CID 108829283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).