(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-[2-hydroxyethyl(methyl)amino]prop-2-enenitrile

C16H19N3O2 — CID 108834866

IUPAC(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-[2-hydroxyethyl(methyl)amino]prop-2-enenitrile
SMILESCN(/C=C(/C#N)C(=O)N1CCCc2ccccc21)CCO
InChIInChI=1S/C16H19N3O2/c1-18(9-10-20)12-14(11-17)16(21)19-8-4-6-13-5-2-3-7-15(13)19/h2-3,5,7,12,20H,4,6,8-10H2,1H3/b14-12-
InChIKeyRYTKDDSZAJCNPS-OWBHPGMISA-N
MW285.35 g/mol
LogP1.30
Rot. Bonds4

About (Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-[2-hydroxyethyl(methyl)amino]prop-2-enenitrile

(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-[2-hydroxyethyl(methyl)amino]prop-2-enenitrile (PubChem CID 108834866) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is (Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-[2-hydroxyethyl(methyl)amino]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-[2-hydroxyethyl(methyl)amino]prop-2-enenitrile
PubChem CID108834866
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-[2-hydroxyethyl(methyl)amino]prop-2-enenitrile
SMILESCN(/C=C(/C#N)C(=O)N1CCCc2ccccc21)CCO
InChIInChI=1S/C16H19N3O2/c1-18(9-10-20)12-14(11-17)16(21)19-8-4-6-13-5-2-3-7-15(13)19/h2-3,5,7,12,20H,4,6,8-10H2,1H3/b14-12-
InChIKeyRYTKDDSZAJCNPS-OWBHPGMISA-N
XLogP1.30
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.30
H-Bond Donors ≤ 51
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)-3-[bis(2-methylpropyl)amino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834915
(Z)-3-[cyclohexyl(methyl)amino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834702
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-[2-(dimethylamino)ethylamino]prop-2-enenitrile
CID 108834895
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]prop-2-enenitrile
CID 108834870
(Z)-3-(2,3-dihydroindol-1-yl)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834941
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(4-ethylanilino)prop-2-enenitrile
CID 108834827
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(2-methylanilino)prop-2-enenitrile
CID 108834678
N-[2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]ethyl]acetamide
CID 108834924
ethyl 4-[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108834975
(Z)-3-(4-chloroanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834784
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(2-fluoroanilino)prop-2-enenitrile
CID 108834813
methyl 4-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]benzoate
CID 108834880

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-[2-hydroxyethyl(methyl)amino]prop-2-enenitrile?
The IUPAC name of (Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-[2-hydroxyethyl(methyl)amino]prop-2-enenitrile (CID 108834866) is (Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-[2-hydroxyethyl(methyl)amino]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-[2-hydroxyethyl(methyl)amino]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-[2-hydroxyethyl(methyl)amino]prop-2-enenitrile is CN(/C=C(/C#N)C(=O)N1CCCc2ccccc21)CCO.
What is the InChIKey of (Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-[2-hydroxyethyl(methyl)amino]prop-2-enenitrile?
The InChIKey is RYTKDDSZAJCNPS-OWBHPGMISA-N. The full InChI is InChI=1S/C16H19N3O2/c1-18(9-10-20)12-14(11-17)16(21)19-8-4-6-13-5-2-3-7-15(13)19/h2-3,5,7,12,20H,4,6,8-10H2,1H3/b14-12-.
What are the key properties of (Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-[2-hydroxyethyl(methyl)amino]prop-2-enenitrile?
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-[2-hydroxyethyl(methyl)amino]prop-2-enenitrile has a molecular weight of 285.35 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-[2-hydroxyethyl(methyl)amino]prop-2-enenitrile is sourced from PubChem (CID 108834866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).