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

C17H24N4O2 — CID 108829272

IUPAC(Z)-2-cyano-3-[3-(dimethylamino)propylamino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
SMILESCN(C)CCCN/C=C(/C#N)C(=O)NCCc1ccc(O)cc1
InChIInChI=1S/C17H24N4O2/c1-21(2)11-3-9-19-13-15(12-18)17(23)20-10-8-14-4-6-16(22)7-5-14/h4-7,13,19,22H,3,8-11H2,1-2H3,(H,20,23)/b15-13-
InChIKeyUQXUVAZFXGIGOY-SQFISAMPSA-N
MW316.41 g/mol
LogP1.00
Rot. Bonds9

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

(Z)-2-cyano-3-[3-(dimethylamino)propylamino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide (PubChem CID 108829272) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3-(dimethylamino)propylamino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[3-(dimethylamino)propylamino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
PubChem CID108829272
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name(Z)-2-cyano-3-[3-(dimethylamino)propylamino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
SMILESCN(C)CCCN/C=C(/C#N)C(=O)NCCc1ccc(O)cc1
InChIInChI=1S/C17H24N4O2/c1-21(2)11-3-9-19-13-15(12-18)17(23)20-10-8-14-4-6-16(22)7-5-14/h4-7,13,19,22H,3,8-11H2,1-2H3,(H,20,23)/b15-13-
InChIKeyUQXUVAZFXGIGOY-SQFISAMPSA-N
XLogP1.00
TPSA88.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-3-[2-(dimethylamino)ethylamino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829320
(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-(pentylamino)prop-2-enamide
CID 108829245
(Z)-2-cyano-3-(3-ethoxypropylamino)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829137
3-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]propanoic acid
CID 108829093
methyl 3-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]propanoate
CID 108829409
ethyl N-[2-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]ethyl]carbamate
CID 108829454
(Z)-2-cyano-3-(3-hydroxypropylamino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838932
(Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829302
ethyl 2-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]acetate
CID 108829411
2-[[(Z)-2-cyano-3-[3-(dimethylamino)propylamino]prop-2-enoyl]amino]acetic acid
CID 108844104
(Z)-2-cyano-3-(pentylamino)-N-(2-phenylethyl)prop-2-enamide
CID 108835187
(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-(4-methylanilino)prop-2-enamide
CID 108829092

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[3-(dimethylamino)propylamino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[3-(dimethylamino)propylamino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide (CID 108829272) is (Z)-2-cyano-3-[3-(dimethylamino)propylamino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[3-(dimethylamino)propylamino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[3-(dimethylamino)propylamino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide is CN(C)CCCN/C=C(/C#N)C(=O)NCCc1ccc(O)cc1.
What is the InChIKey of (Z)-2-cyano-3-[3-(dimethylamino)propylamino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide?
The InChIKey is UQXUVAZFXGIGOY-SQFISAMPSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-21(2)11-3-9-19-13-15(12-18)17(23)20-10-8-14-4-6-16(22)7-5-14/h4-7,13,19,22H,3,8-11H2,1-2H3,(H,20,23)/b15-13-.
What are the key properties of (Z)-2-cyano-3-[3-(dimethylamino)propylamino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide?
(Z)-2-cyano-3-[3-(dimethylamino)propylamino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide has a molecular weight of 316.41 g/mol, XLogP of 1.00, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[3-(dimethylamino)propylamino]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 108829272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).