N-[2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]ethyl]acetamide

C17H20N4O2 — CID 108834924

IUPACN-[2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]ethyl]acetamide
SMILESCC(=O)NCCN/C=C(/C#N)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C17H20N4O2/c1-13(22)20-9-8-19-12-15(11-18)17(23)21-10-4-6-14-5-2-3-7-16(14)21/h2-3,5,7,12,19H,4,6,8-10H2,1H3,(H,20,22)/b15-12-
InChIKeyJZVALIGNLHSEJS-QINSGFPZSA-N
MW312.37 g/mol
LogP1.10
Rot. Bonds5

About N-[2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]ethyl]acetamide

N-[2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]ethyl]acetamide (PubChem CID 108834924) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is N-[2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]ethyl]acetamide
PubChem CID108834924
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC NameN-[2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]ethyl]acetamide
SMILESCC(=O)NCCN/C=C(/C#N)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C17H20N4O2/c1-13(22)20-9-8-19-12-15(11-18)17(23)21-10-4-6-14-5-2-3-7-16(14)21/h2-3,5,7,12,19H,4,6,8-10H2,1H3,(H,20,22)/b15-12-
InChIKeyJZVALIGNLHSEJS-QINSGFPZSA-N
XLogP1.10
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]ethyl]acetamide with MolForge

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Related Compounds

(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-(2-morpholin-4-ylethylamino)prop-2-enenitrile
CID 108834790
4-[[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108834824
(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-(4-ethylanilino)prop-2-enenitrile
CID 108834827
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(2-methylanilino)prop-2-enenitrile
CID 108834678
(Z)-3-[2-(3,4-diethoxyphenyl)ethylamino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834898
(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
4-[[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide
CID 108834809
methyl 4-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]benzoate
CID 108834880
2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108834743

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]ethyl]acetamide (CID 108834924) is N-[2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]ethyl]acetamide is CC(=O)NCCN/C=C(/C#N)C(=O)N1CCCc2ccccc21.
What is the InChIKey of N-[2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]ethyl]acetamide?
The InChIKey is JZVALIGNLHSEJS-QINSGFPZSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-13(22)20-9-8-19-12-15(11-18)17(23)21-10-4-6-14-5-2-3-7-16(14)21/h2-3,5,7,12,19H,4,6,8-10H2,1H3,(H,20,22)/b15-12-.
What are the key properties of N-[2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]ethyl]acetamide?
N-[2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]ethyl]acetamide has a molecular weight of 312.37 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]ethyl]acetamide is sourced from PubChem (CID 108834924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).