(Z)-3-[bis(2-methylpropyl)amino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile

C21H29N3O — CID 108834915

IUPAC(Z)-3-[bis(2-methylpropyl)amino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
SMILESCC(C)CN(/C=C(/C#N)C(=O)N1CCCc2ccccc21)CC(C)C
InChIInChI=1S/C21H29N3O/c1-16(2)13-23(14-17(3)4)15-19(12-22)21(25)24-11-7-9-18-8-5-6-10-20(18)24/h5-6,8,10,15-17H,7,9,11,13-14H2,1-4H3/b19-15-
InChIKeyAIOAVRBHLDMQAT-CYVLTUHYSA-N
MW339.48 g/mol
LogP3.99
Rot. Bonds6

About (Z)-3-[bis(2-methylpropyl)amino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile

(Z)-3-[bis(2-methylpropyl)amino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile (PubChem CID 108834915) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is (Z)-3-[bis(2-methylpropyl)amino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[bis(2-methylpropyl)amino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
PubChem CID108834915
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name(Z)-3-[bis(2-methylpropyl)amino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
SMILESCC(C)CN(/C=C(/C#N)C(=O)N1CCCc2ccccc21)CC(C)C
InChIInChI=1S/C21H29N3O/c1-16(2)13-23(14-17(3)4)15-19(12-22)21(25)24-11-7-9-18-8-5-6-10-20(18)24/h5-6,8,10,15-17H,7,9,11,13-14H2,1-4H3/b19-15-
InChIKeyAIOAVRBHLDMQAT-CYVLTUHYSA-N
XLogP3.99
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.99
H-Bond Donors ≤ 50
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-hydroxyethyl(methyl)amino]prop-2-enenitrile
CID 108834866
(Z)-3-[cyclohexyl(methyl)amino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834702
(Z)-3-(2,3-dihydroindol-1-yl)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834941
2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108834743
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-[2-(dimethylamino)ethylamino]prop-2-enenitrile
CID 108834895
(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
N-[2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]ethyl]acetamide
CID 108834924
ethyl 4-[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108834975
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]prop-2-enenitrile
CID 108834870
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[bis(2-methylpropyl)amino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[bis(2-methylpropyl)amino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile (CID 108834915) is (Z)-3-[bis(2-methylpropyl)amino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[bis(2-methylpropyl)amino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[bis(2-methylpropyl)amino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile is CC(C)CN(/C=C(/C#N)C(=O)N1CCCc2ccccc21)CC(C)C.
What is the InChIKey of (Z)-3-[bis(2-methylpropyl)amino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile?
The InChIKey is AIOAVRBHLDMQAT-CYVLTUHYSA-N. The full InChI is InChI=1S/C21H29N3O/c1-16(2)13-23(14-17(3)4)15-19(12-22)21(25)24-11-7-9-18-8-5-6-10-20(18)24/h5-6,8,10,15-17H,7,9,11,13-14H2,1-4H3/b19-15-.
What are the key properties of (Z)-3-[bis(2-methylpropyl)amino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile?
(Z)-3-[bis(2-methylpropyl)amino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile has a molecular weight of 339.48 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[bis(2-methylpropyl)amino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108834915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).