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

C20H18BrN3O — CID 108834967

IUPAC(Z)-3-(4-bromo-3-methylanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
SMILESCc1cc(N/C=C(/C#N)C(=O)N2CCCc3ccccc32)ccc1Br
InChIInChI=1S/C20H18BrN3O/c1-14-11-17(8-9-18(14)21)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-
InChIKeyLRFPNCDXMKUMNL-SSZFMOIBSA-N
MW396.29 g/mol
LogP4.56
Rot. Bonds3

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

(Z)-3-(4-bromo-3-methylanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile (PubChem CID 108834967) has the molecular formula C20H18BrN3O and a molecular weight of 396.29 g/mol. Its IUPAC name is (Z)-3-(4-bromo-3-methylanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-bromo-3-methylanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
PubChem CID108834967
Molecular FormulaC20H18BrN3O
Molecular Weight396.29 g/mol
Exact Mass395.06
IUPAC Name(Z)-3-(4-bromo-3-methylanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
SMILESCc1cc(N/C=C(/C#N)C(=O)N2CCCc3ccccc32)ccc1Br
InChIInChI=1S/C20H18BrN3O/c1-14-11-17(8-9-18(14)21)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-
InChIKeyLRFPNCDXMKUMNL-SSZFMOIBSA-N
XLogP4.56
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 54.56
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)-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-(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
4-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
CID 108834733
methyl 4-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]benzoate
CID 108834880
(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-[(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-(2-fluoroanilino)prop-2-enenitrile
CID 108834813
(Z)-3-(4-chloro-3-nitroanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834761
(Z)-3-(2,4-dichloroanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834698

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-bromo-3-methylanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(4-bromo-3-methylanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile (CID 108834967) is (Z)-3-(4-bromo-3-methylanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-bromo-3-methylanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-bromo-3-methylanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile is Cc1cc(N/C=C(/C#N)C(=O)N2CCCc3ccccc32)ccc1Br.
What is the InChIKey of (Z)-3-(4-bromo-3-methylanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile?
The InChIKey is LRFPNCDXMKUMNL-SSZFMOIBSA-N. The full InChI is InChI=1S/C20H18BrN3O/c1-14-11-17(8-9-18(14)21)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-(4-bromo-3-methylanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile?
(Z)-3-(4-bromo-3-methylanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile has a molecular weight of 396.29 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-bromo-3-methylanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108834967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).