(Z)-3-[2-(3,4-diethoxyphenyl)ethylamino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile

C25H29N3O3 — CID 108834898

IUPAC(Z)-3-[2-(3,4-diethoxyphenyl)ethylamino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
SMILESCCOc1ccc(CCN/C=C(/C#N)C(=O)N2CCCc3ccccc32)cc1OCC
InChIInChI=1S/C25H29N3O3/c1-3-30-23-12-11-19(16-24(23)31-4-2)13-14-27-18-21(17-26)25(29)28-15-7-9-20-8-5-6-10-22(20)28/h5-6,8,10-12,16,18,27H,3-4,7,9,13-15H2,1-2H3/b21-18-
InChIKeySNMYXEWTWIWIDM-UZYVYHOESA-N
MW419.53 g/mol
LogP4.00
Rot. Bonds9

About (Z)-3-[2-(3,4-diethoxyphenyl)ethylamino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile

(Z)-3-[2-(3,4-diethoxyphenyl)ethylamino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile (PubChem CID 108834898) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is (Z)-3-[2-(3,4-diethoxyphenyl)ethylamino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[2-(3,4-diethoxyphenyl)ethylamino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
PubChem CID108834898
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name(Z)-3-[2-(3,4-diethoxyphenyl)ethylamino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
SMILESCCOc1ccc(CCN/C=C(/C#N)C(=O)N2CCCc3ccccc32)cc1OCC
InChIInChI=1S/C25H29N3O3/c1-3-30-23-12-11-19(16-24(23)31-4-2)13-14-27-18-21(17-26)25(29)28-15-7-9-20-8-5-6-10-22(20)28/h5-6,8,10-12,16,18,27H,3-4,7,9,13-15H2,1-2H3/b21-18-
InChIKeySNMYXEWTWIWIDM-UZYVYHOESA-N
XLogP4.00
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (Z)-3-[2-(3,4-diethoxyphenyl)ethylamino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile with MolForge

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Related Compounds

N-[2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]ethyl]acetamide
CID 108834924
(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
4-[[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108834824
(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815551
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(3,4-dimethoxyanilino)prop-2-enenitrile
CID 108834661
(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-(2-morpholin-4-ylethylamino)prop-2-enenitrile
CID 108834790
(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108863119
(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(2-methylphenyl)prop-2-enamide
CID 108821504
4-[[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzenesulfonamide
CID 108834809
(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108822996

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-(3,4-diethoxyphenyl)ethylamino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[2-(3,4-diethoxyphenyl)ethylamino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile (CID 108834898) is (Z)-3-[2-(3,4-diethoxyphenyl)ethylamino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[2-(3,4-diethoxyphenyl)ethylamino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[2-(3,4-diethoxyphenyl)ethylamino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile is CCOc1ccc(CCN/C=C(/C#N)C(=O)N2CCCc3ccccc32)cc1OCC.
What is the InChIKey of (Z)-3-[2-(3,4-diethoxyphenyl)ethylamino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile?
The InChIKey is SNMYXEWTWIWIDM-UZYVYHOESA-N. The full InChI is InChI=1S/C25H29N3O3/c1-3-30-23-12-11-19(16-24(23)31-4-2)13-14-27-18-21(17-26)25(29)28-15-7-9-20-8-5-6-10-22(20)28/h5-6,8,10-12,16,18,27H,3-4,7,9,13-15H2,1-2H3/b21-18-.
What are the key properties of (Z)-3-[2-(3,4-diethoxyphenyl)ethylamino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile?
(Z)-3-[2-(3,4-diethoxyphenyl)ethylamino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile has a molecular weight of 419.53 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-(3,4-diethoxyphenyl)ethylamino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108834898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).