(E)-N-[(2-chlorophenyl)methyl]-2-cyano-3-quinolin-4-ylprop-2-enamide

C20H14ClN3O — CID 59578757

IUPAC(E)-N-[(2-chlorophenyl)methyl]-2-cyano-3-quinolin-4-ylprop-2-enamide
SMILESN#C/C(=C\c1ccnc2ccccc12)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C20H14ClN3O/c21-18-7-3-1-5-15(18)13-24-20(25)16(12-22)11-14-9-10-23-19-8-4-2-6-17(14)19/h1-11H,13H2,(H,24,25)/b16-11+
InChIKeyMJAALJADGXSIOX-LFIBNONCSA-N
MW347.81 g/mol
LogP4.11
Rot. Bonds4

About (E)-N-[(2-chlorophenyl)methyl]-2-cyano-3-quinolin-4-ylprop-2-enamide

(E)-N-[(2-chlorophenyl)methyl]-2-cyano-3-quinolin-4-ylprop-2-enamide (PubChem CID 59578757) has the molecular formula C20H14ClN3O and a molecular weight of 347.81 g/mol. Its IUPAC name is (E)-N-[(2-chlorophenyl)methyl]-2-cyano-3-quinolin-4-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2-chlorophenyl)methyl]-2-cyano-3-quinolin-4-ylprop-2-enamide
PubChem CID59578757
Molecular FormulaC20H14ClN3O
Molecular Weight347.81 g/mol
Exact Mass347.08
IUPAC Name(E)-N-[(2-chlorophenyl)methyl]-2-cyano-3-quinolin-4-ylprop-2-enamide
SMILESN#C/C(=C\c1ccnc2ccccc12)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C20H14ClN3O/c21-18-7-3-1-5-15(18)13-24-20(25)16(12-22)11-14-9-10-23-19-8-4-2-6-17(14)19/h1-11H,13H2,(H,24,25)/b16-11+
InChIKeyMJAALJADGXSIOX-LFIBNONCSA-N
XLogP4.11
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.81
LogP ≤ 54.11
H-Bond Donors ≤ 51
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)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108835918
methyl 2-cyano-3-quinolin-4-ylprop-2-enoate
CID 91169635
(E)-2-cyano-N-[(1S)-1-phenylethyl]-3-quinolin-4-ylprop-2-enamide
CID 24992577
(E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-quinolin-4-ylprop-2-enamide
CID 24992578
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(quinolin-8-ylamino)prop-2-enamide
CID 108836033
3-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108835770
methyl 2-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate
CID 108836093
(Z)-3-(3-acetylanilino)-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108835879
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108835864
(Z)-3-(5-chloro-2-hydroxyanilino)-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108835910
N-benzyl-3-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide
CID 3819567
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enamide
CID 108836052

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-chlorophenyl)methyl]-2-cyano-3-quinolin-4-ylprop-2-enamide?
The IUPAC name of (E)-N-[(2-chlorophenyl)methyl]-2-cyano-3-quinolin-4-ylprop-2-enamide (CID 59578757) is (E)-N-[(2-chlorophenyl)methyl]-2-cyano-3-quinolin-4-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[(2-chlorophenyl)methyl]-2-cyano-3-quinolin-4-ylprop-2-enamide?
The canonical SMILES for (E)-N-[(2-chlorophenyl)methyl]-2-cyano-3-quinolin-4-ylprop-2-enamide is N#C/C(=C\c1ccnc2ccccc12)C(=O)NCc1ccccc1Cl.
What is the InChIKey of (E)-N-[(2-chlorophenyl)methyl]-2-cyano-3-quinolin-4-ylprop-2-enamide?
The InChIKey is MJAALJADGXSIOX-LFIBNONCSA-N. The full InChI is InChI=1S/C20H14ClN3O/c21-18-7-3-1-5-15(18)13-24-20(25)16(12-22)11-14-9-10-23-19-8-4-2-6-17(14)19/h1-11H,13H2,(H,24,25)/b16-11+.
What are the key properties of (E)-N-[(2-chlorophenyl)methyl]-2-cyano-3-quinolin-4-ylprop-2-enamide?
(E)-N-[(2-chlorophenyl)methyl]-2-cyano-3-quinolin-4-ylprop-2-enamide has a molecular weight of 347.81 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-chlorophenyl)methyl]-2-cyano-3-quinolin-4-ylprop-2-enamide is sourced from PubChem (CID 59578757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).