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

C20H25N3O — CID 108834702

IUPAC(Z)-3-[cyclohexyl(methyl)amino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
SMILESCN(/C=C(/C#N)C(=O)N1CCCc2ccccc21)C1CCCCC1
InChIInChI=1S/C20H25N3O/c1-22(18-10-3-2-4-11-18)15-17(14-21)20(24)23-13-7-9-16-8-5-6-12-19(16)23/h5-6,8,12,15,18H,2-4,7,9-11,13H2,1H3/b17-15-
InChIKeyKCBRTAYITUEXQW-ICFOKQHNSA-N
MW323.44 g/mol
LogP3.64
Rot. Bonds3

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

(Z)-3-[cyclohexyl(methyl)amino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile (PubChem CID 108834702) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is (Z)-3-[cyclohexyl(methyl)amino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[cyclohexyl(methyl)amino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
PubChem CID108834702
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name(Z)-3-[cyclohexyl(methyl)amino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
SMILESCN(/C=C(/C#N)C(=O)N1CCCc2ccccc21)C1CCCCC1
InChIInChI=1S/C20H25N3O/c1-22(18-10-3-2-4-11-18)15-17(14-21)20(24)23-13-7-9-16-8-5-6-12-19(16)23/h5-6,8,12,15,18H,2-4,7,9-11,13H2,1H3/b17-15-
InChIKeyKCBRTAYITUEXQW-ICFOKQHNSA-N
XLogP3.64
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-[2-hydroxyethyl(methyl)amino]prop-2-enenitrile
CID 108834866
(Z)-3-[bis(2-methylpropyl)amino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834915
(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-[2-(dimethylamino)ethylamino]prop-2-enenitrile
CID 108834895
2-[cyclohexyl(methyl)amino]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 54817931
1-[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]piperidine-4-carboxamide
CID 108834944
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(2-methylanilino)prop-2-enenitrile
CID 108834678
N-[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]piperidine-4-carboxamide
CID 108834945
(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-(4-ethylanilino)prop-2-enenitrile
CID 108834827
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(2-fluoroanilino)prop-2-enenitrile
CID 108834813

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[cyclohexyl(methyl)amino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[cyclohexyl(methyl)amino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile (CID 108834702) is (Z)-3-[cyclohexyl(methyl)amino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[cyclohexyl(methyl)amino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[cyclohexyl(methyl)amino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile is CN(/C=C(/C#N)C(=O)N1CCCc2ccccc21)C1CCCCC1.
What is the InChIKey of (Z)-3-[cyclohexyl(methyl)amino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile?
The InChIKey is KCBRTAYITUEXQW-ICFOKQHNSA-N. The full InChI is InChI=1S/C20H25N3O/c1-22(18-10-3-2-4-11-18)15-17(14-21)20(24)23-13-7-9-16-8-5-6-12-19(16)23/h5-6,8,12,15,18H,2-4,7,9-11,13H2,1H3/b17-15-.
What are the key properties of (Z)-3-[cyclohexyl(methyl)amino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile?
(Z)-3-[cyclohexyl(methyl)amino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile has a molecular weight of 323.44 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[cyclohexyl(methyl)amino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108834702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).