(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(4-ethylanilino)prop-2-enenitrile

C21H21N3O — CID 108834827

IUPAC(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(4-ethylanilino)prop-2-enenitrile
SMILESCCc1ccc(N/C=C(/C#N)C(=O)N2CCCc3ccccc32)cc1
InChIInChI=1S/C21H21N3O/c1-2-16-9-11-19(12-10-16)23-15-18(14-22)21(25)24-13-5-7-17-6-3-4-8-20(17)24/h3-4,6,8-12,15,23H,2,5,7,13H2,1H3/b18-15-
InChIKeyVJBGJHRCARNSKD-SDXDJHTJSA-N
MW331.42 g/mol
LogP4.05
Rot. Bonds4

About (Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(4-ethylanilino)prop-2-enenitrile

(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(4-ethylanilino)prop-2-enenitrile (PubChem CID 108834827) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is (Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(4-ethylanilino)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(4-ethylanilino)prop-2-enenitrile
PubChem CID108834827
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(4-ethylanilino)prop-2-enenitrile
SMILESCCc1ccc(N/C=C(/C#N)C(=O)N2CCCc3ccccc32)cc1
InChIInChI=1S/C21H21N3O/c1-2-16-9-11-19(12-10-16)23-15-18(14-22)21(25)24-13-5-7-17-6-3-4-8-20(17)24/h3-4,6,8-12,15,23H,2,5,7,13H2,1H3/b18-15-
InChIKeyVJBGJHRCARNSKD-SDXDJHTJSA-N
XLogP4.05
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.05
H-Bond Donors ≤ 51
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

methyl 4-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]benzoate
CID 108834880
(Z)-3-(4-chloroanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834784
4-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
CID 108834733
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(2-ethyl-6-methylanilino)prop-2-enenitrile
CID 108834757
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(3,4-dimethoxyanilino)prop-2-enenitrile
CID 108834661
(Z)-3-(4-bromo-3-methylanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834967
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(2-methylanilino)prop-2-enenitrile
CID 108834678
4-[[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108834824
(Z)-3-[(4-chlorophenyl)methylamino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834727
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(2-fluoroanilino)prop-2-enenitrile
CID 108834813
N-[2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]ethyl]acetamide
CID 108834924
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-[2-(dimethylamino)ethylamino]prop-2-enenitrile
CID 108834895

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(4-ethylanilino)prop-2-enenitrile?
The IUPAC name of (Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(4-ethylanilino)prop-2-enenitrile (CID 108834827) is (Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(4-ethylanilino)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(4-ethylanilino)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(4-ethylanilino)prop-2-enenitrile is CCc1ccc(N/C=C(/C#N)C(=O)N2CCCc3ccccc32)cc1.
What is the InChIKey of (Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(4-ethylanilino)prop-2-enenitrile?
The InChIKey is VJBGJHRCARNSKD-SDXDJHTJSA-N. The full InChI is InChI=1S/C21H21N3O/c1-2-16-9-11-19(12-10-16)23-15-18(14-22)21(25)24-13-5-7-17-6-3-4-8-20(17)24/h3-4,6,8-12,15,23H,2,5,7,13H2,1H3/b18-15-.
What are the key properties of (Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(4-ethylanilino)prop-2-enenitrile?
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(4-ethylanilino)prop-2-enenitrile has a molecular weight of 331.42 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(4-ethylanilino)prop-2-enenitrile is sourced from PubChem (CID 108834827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).