(Z)-3-(5-chloro-2-methylanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile

C20H18ClN3O — CID 108834755

IUPAC(Z)-3-(5-chloro-2-methylanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
SMILESCc1ccc(Cl)cc1N/C=C(/C#N)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C20H18ClN3O/c1-14-8-9-17(21)11-18(14)23-13-16(12-22)20(25)24-10-4-6-15-5-2-3-7-19(15)24/h2-3,5,7-9,11,13,23H,4,6,10H2,1H3/b16-13-
InChIKeyWORKRISVBOERPZ-SSZFMOIBSA-N
MW351.84 g/mol
LogP4.45
Rot. Bonds3

About (Z)-3-(5-chloro-2-methylanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile

(Z)-3-(5-chloro-2-methylanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile (PubChem CID 108834755) has the molecular formula C20H18ClN3O and a molecular weight of 351.84 g/mol. Its IUPAC name is (Z)-3-(5-chloro-2-methylanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(5-chloro-2-methylanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
PubChem CID108834755
Molecular FormulaC20H18ClN3O
Molecular Weight351.84 g/mol
Exact Mass351.11
IUPAC Name(Z)-3-(5-chloro-2-methylanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
SMILESCc1ccc(Cl)cc1N/C=C(/C#N)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C20H18ClN3O/c1-14-8-9-17(21)11-18(14)23-13-16(12-22)20(25)24-10-4-6-15-5-2-3-7-19(15)24/h2-3,5,7-9,11,13,23H,4,6,10H2,1H3/b16-13-
InChIKeyWORKRISVBOERPZ-SSZFMOIBSA-N
XLogP4.45
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.84
LogP ≤ 54.45
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

(Z)-3-(2,4-dichloroanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834698
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(2-methylanilino)prop-2-enenitrile
CID 108834678
(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
(Z)-3-(4-bromo-3-methylanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834967
(Z)-3-(5-chloro-2-methylanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862230
(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-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enenitrile
CID 108834840
(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)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(4-ethylanilino)prop-2-enenitrile
CID 108834827
(Z)-3-(4-chloro-3-nitroanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834761

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-chloro-2-methylanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(5-chloro-2-methylanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile (CID 108834755) is (Z)-3-(5-chloro-2-methylanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(5-chloro-2-methylanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(5-chloro-2-methylanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile is Cc1ccc(Cl)cc1N/C=C(/C#N)C(=O)N1CCCc2ccccc21.
What is the InChIKey of (Z)-3-(5-chloro-2-methylanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile?
The InChIKey is WORKRISVBOERPZ-SSZFMOIBSA-N. The full InChI is InChI=1S/C20H18ClN3O/c1-14-8-9-17(21)11-18(14)23-13-16(12-22)20(25)24-10-4-6-15-5-2-3-7-19(15)24/h2-3,5,7-9,11,13,23H,4,6,10H2,1H3/b16-13-.
What are the key properties of (Z)-3-(5-chloro-2-methylanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile?
(Z)-3-(5-chloro-2-methylanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile has a molecular weight of 351.84 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-chloro-2-methylanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108834755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).