(E)-N-benzyl-2-cyano-3-(2-morpholin-4-ylquinolin-3-yl)prop-2-enamide

C24H22N4O2 — CID 42996969

IUPAC(E)-N-benzyl-2-cyano-3-(2-morpholin-4-ylquinolin-3-yl)prop-2-enamide
SMILESN#C/C(=C\c1cc2ccccc2nc1N1CCOCC1)C(=O)NCc1ccccc1
InChIInChI=1S/C24H22N4O2/c25-16-21(24(29)26-17-18-6-2-1-3-7-18)15-20-14-19-8-4-5-9-22(19)27-23(20)28-10-12-30-13-11-28/h1-9,14-15H,10-13,17H2,(H,26,29)/b21-15+
InChIKeyLORKWDKHQJJRAU-RCCKNPSSSA-N
MW398.47 g/mol
LogP3.29
Rot. Bonds5

About (E)-N-benzyl-2-cyano-3-(2-morpholin-4-ylquinolin-3-yl)prop-2-enamide

(E)-N-benzyl-2-cyano-3-(2-morpholin-4-ylquinolin-3-yl)prop-2-enamide (PubChem CID 42996969) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is (E)-N-benzyl-2-cyano-3-(2-morpholin-4-ylquinolin-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-2-cyano-3-(2-morpholin-4-ylquinolin-3-yl)prop-2-enamide
PubChem CID42996969
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Name(E)-N-benzyl-2-cyano-3-(2-morpholin-4-ylquinolin-3-yl)prop-2-enamide
SMILESN#C/C(=C\c1cc2ccccc2nc1N1CCOCC1)C(=O)NCc1ccccc1
InChIInChI=1S/C24H22N4O2/c25-16-21(24(29)26-17-18-6-2-1-3-7-18)15-20-14-19-8-4-5-9-22(19)27-23(20)28-10-12-30-13-11-28/h1-9,14-15H,10-13,17H2,(H,26,29)/b21-15+
InChIKeyLORKWDKHQJJRAU-RCCKNPSSSA-N
XLogP3.29
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.29
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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Related Compounds

(E)-N-benzyl-2-cyano-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide
CID 126163201
3-[2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-benzyl-2-cyanoprop-2-enamide
CID 4661651
(E)-2-cyano-3-(2-morpholin-4-ylpyrimidin-5-yl)-N-(2-phenylethyl)prop-2-enamide
CID 52683223
(E)-N-benzyl-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enamide
CID 6031391
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-morpholin-4-ylprop-2-enamide
CID 108839574
(E)-N-benzyl-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 35635544
(Z)-N-benzyl-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-enamide
CID 98369519
(Z)-N-benzyl-2-cyanobut-2-enamide;ethane
CID 156894406
(Z)-3-(4-acetylpiperazin-1-yl)-N-benzyl-2-cyanoprop-2-enamide
CID 108842155
(Z)-N-benzyl-2-cyano-3-(4,5-dimethoxy-2-methylphenyl)prop-2-enamide
CID 124570330
N-benzyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide
CID 5014584
(E)-N-benzyl-2-cyano-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
CID 7966899

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-2-cyano-3-(2-morpholin-4-ylquinolin-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-benzyl-2-cyano-3-(2-morpholin-4-ylquinolin-3-yl)prop-2-enamide (CID 42996969) is (E)-N-benzyl-2-cyano-3-(2-morpholin-4-ylquinolin-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-2-cyano-3-(2-morpholin-4-ylquinolin-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-2-cyano-3-(2-morpholin-4-ylquinolin-3-yl)prop-2-enamide is N#C/C(=C\c1cc2ccccc2nc1N1CCOCC1)C(=O)NCc1ccccc1.
What is the InChIKey of (E)-N-benzyl-2-cyano-3-(2-morpholin-4-ylquinolin-3-yl)prop-2-enamide?
The InChIKey is LORKWDKHQJJRAU-RCCKNPSSSA-N. The full InChI is InChI=1S/C24H22N4O2/c25-16-21(24(29)26-17-18-6-2-1-3-7-18)15-20-14-19-8-4-5-9-22(19)27-23(20)28-10-12-30-13-11-28/h1-9,14-15H,10-13,17H2,(H,26,29)/b21-15+.
What are the key properties of (E)-N-benzyl-2-cyano-3-(2-morpholin-4-ylquinolin-3-yl)prop-2-enamide?
(E)-N-benzyl-2-cyano-3-(2-morpholin-4-ylquinolin-3-yl)prop-2-enamide has a molecular weight of 398.47 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-2-cyano-3-(2-morpholin-4-ylquinolin-3-yl)prop-2-enamide is sourced from PubChem (CID 42996969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).