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

C21H21N3O3 — CID 108834661

IUPAC(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(3,4-dimethoxyanilino)prop-2-enenitrile
SMILESCOc1ccc(N/C=C(/C#N)C(=O)N2CCCc3ccccc32)cc1OC
InChIInChI=1S/C21H21N3O3/c1-26-19-10-9-17(12-20(19)27-2)23-14-16(13-22)21(25)24-11-5-7-15-6-3-4-8-18(15)24/h3-4,6,8-10,12,14,23H,5,7,11H2,1-2H3/b16-14-
InChIKeyNWEWZDUBNPLCQW-PEZBUJJGSA-N
MW363.42 g/mol
LogP3.50
Rot. Bonds5

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

(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(3,4-dimethoxyanilino)prop-2-enenitrile (PubChem CID 108834661) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is (Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(3,4-dimethoxyanilino)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(3,4-dimethoxyanilino)prop-2-enenitrile
PubChem CID108834661
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(3,4-dimethoxyanilino)prop-2-enenitrile
SMILESCOc1ccc(N/C=C(/C#N)C(=O)N2CCCc3ccccc32)cc1OC
InChIInChI=1S/C21H21N3O3/c1-26-19-10-9-17(12-20(19)27-2)23-14-16(13-22)21(25)24-11-5-7-15-6-3-4-8-18(15)24/h3-4,6,8-10,12,14,23H,5,7,11H2,1-2H3/b16-14-
InChIKeyNWEWZDUBNPLCQW-PEZBUJJGSA-N
XLogP3.50
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Launch Full Analysis

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
(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-(4-ethylanilino)prop-2-enenitrile
CID 108834827
(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]benzenesulfonamide
CID 108834733
(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-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
2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108834743
(Z)-3-(5-chloro-2-methylanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834755
(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)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(3,4-dimethoxyanilino)prop-2-enenitrile?
The IUPAC name of (Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(3,4-dimethoxyanilino)prop-2-enenitrile (CID 108834661) is (Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(3,4-dimethoxyanilino)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(3,4-dimethoxyanilino)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(3,4-dimethoxyanilino)prop-2-enenitrile is COc1ccc(N/C=C(/C#N)C(=O)N2CCCc3ccccc32)cc1OC.
What is the InChIKey of (Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(3,4-dimethoxyanilino)prop-2-enenitrile?
The InChIKey is NWEWZDUBNPLCQW-PEZBUJJGSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-26-19-10-9-17(12-20(19)27-2)23-14-16(13-22)21(25)24-11-5-7-15-6-3-4-8-18(15)24/h3-4,6,8-10,12,14,23H,5,7,11H2,1-2H3/b16-14-.
What are the key properties of (Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(3,4-dimethoxyanilino)prop-2-enenitrile?
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(3,4-dimethoxyanilino)prop-2-enenitrile has a molecular weight of 363.42 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(3,4-dimethoxyanilino)prop-2-enenitrile is sourced from PubChem (CID 108834661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).