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

C20H19N3O — CID 108834678

IUPAC(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(2-methylanilino)prop-2-enenitrile
SMILESCc1ccccc1N/C=C(/C#N)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C20H19N3O/c1-15-7-2-4-10-18(15)22-14-17(13-21)20(24)23-12-6-9-16-8-3-5-11-19(16)23/h2-5,7-8,10-11,14,22H,6,9,12H2,1H3/b17-14-
InChIKeyGMLDCQBWAKHKMH-VKAVYKQESA-N
MW317.39 g/mol
LogP3.79
Rot. Bonds3

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

(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(2-methylanilino)prop-2-enenitrile (PubChem CID 108834678) has the molecular formula C20H19N3O and a molecular weight of 317.39 g/mol. Its IUPAC name is (Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(2-methylanilino)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(2-methylanilino)prop-2-enenitrile
PubChem CID108834678
Molecular FormulaC20H19N3O
Molecular Weight317.39 g/mol
Exact Mass317.15
IUPAC Name(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(2-methylanilino)prop-2-enenitrile
SMILESCc1ccccc1N/C=C(/C#N)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C20H19N3O/c1-15-7-2-4-10-18(15)22-14-17(13-21)20(24)23-12-6-9-16-8-3-5-11-19(16)23/h2-5,7-8,10-11,14,22H,6,9,12H2,1H3/b17-14-
InChIKeyGMLDCQBWAKHKMH-VKAVYKQESA-N
XLogP3.79
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.79
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-(5-chloro-2-methylanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834755
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(2-fluoroanilino)prop-2-enenitrile
CID 108834813
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(2-ethyl-6-methylanilino)prop-2-enenitrile
CID 108834757
(Z)-3-(4-bromo-3-methylanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834967
(Z)-3-(4-chloroanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834784
(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-(4-ethylanilino)prop-2-enenitrile
CID 108834827
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enenitrile
CID 108834840
methyl 4-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]benzoate
CID 108834880
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(3,4-dimethoxyanilino)prop-2-enenitrile
CID 108834661
2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108834743
N-[2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]ethyl]acetamide
CID 108834924

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(2-methylanilino)prop-2-enenitrile?
The IUPAC name of (Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(2-methylanilino)prop-2-enenitrile (CID 108834678) is (Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(2-methylanilino)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(2-methylanilino)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(2-methylanilino)prop-2-enenitrile is Cc1ccccc1N/C=C(/C#N)C(=O)N1CCCc2ccccc21.
What is the InChIKey of (Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(2-methylanilino)prop-2-enenitrile?
The InChIKey is GMLDCQBWAKHKMH-VKAVYKQESA-N. The full InChI is InChI=1S/C20H19N3O/c1-15-7-2-4-10-18(15)22-14-17(13-21)20(24)23-12-6-9-16-8-3-5-11-19(16)23/h2-5,7-8,10-11,14,22H,6,9,12H2,1H3/b17-14-.
What are the key properties of (Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(2-methylanilino)prop-2-enenitrile?
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(2-methylanilino)prop-2-enenitrile has a molecular weight of 317.39 g/mol, XLogP of 3.79, 3 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-(2-methylanilino)prop-2-enenitrile is sourced from PubChem (CID 108834678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).