(E)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-methylprop-2-enamide

C18H20ClN3O — CID 50865185

IUPAC(E)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-methylprop-2-enamide
SMILESCNC(=O)/C(C#N)=C/c1cc2c(cc1Cl)N(C)C(C)(C)C=C2C
InChIInChI=1S/C18H20ClN3O/c1-11-9-18(2,3)22(5)16-8-15(19)12(7-14(11)16)6-13(10-20)17(23)21-4/h6-9H,1-5H3,(H,21,23)/b13-6+
InChIKeyMXJGMVGAGIKRPV-AWNIVKPZSA-N
MW329.83 g/mol
LogP3.62
Rot. Bonds2

About (E)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-methylprop-2-enamide

(E)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-methylprop-2-enamide (PubChem CID 50865185) has the molecular formula C18H20ClN3O and a molecular weight of 329.83 g/mol. Its IUPAC name is (E)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-methylprop-2-enamide
PubChem CID50865185
Molecular FormulaC18H20ClN3O
Molecular Weight329.83 g/mol
Exact Mass329.13
IUPAC Name(E)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-methylprop-2-enamide
SMILESCNC(=O)/C(C#N)=C/c1cc2c(cc1Cl)N(C)C(C)(C)C=C2C
InChIInChI=1S/C18H20ClN3O/c1-11-9-18(2,3)22(5)16-8-15(19)12(7-14(11)16)6-13(10-20)17(23)21-4/h6-9H,1-5H3,(H,21,23)/b13-6+
InChIKeyMXJGMVGAGIKRPV-AWNIVKPZSA-N
XLogP3.62
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-N-methyl-3-(1,2,2,4,7-pentamethylquinolin-6-yl)prop-2-enamide
CID 99887437
(E)-2-cyano-N-methyl-3-(1,2,2,4,7-pentamethylquinolin-6-yl)prop-2-enamide
CID 50864502
(E)-2-cyano-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)-N-methylprop-2-enamide
CID 50865815
(Z)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 99887779
(E)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 50865149
(Z)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 99887780
(E)-3-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 50867267
(E)-3-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 50867252
(E)-2-cyano-3-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)-N-(4-methylphenyl)prop-2-enamide
CID 50865276
(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide
CID 50865916
(E)-2-cyano-N-(3,4-dimethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide
CID 50865981
(E)-N-(3-bromophenyl)-2-cyano-3-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide
CID 50865321

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-methylprop-2-enamide (CID 50865185) is (E)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-methylprop-2-enamide is CNC(=O)/C(C#N)=C/c1cc2c(cc1Cl)N(C)C(C)(C)C=C2C.
What is the InChIKey of (E)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-methylprop-2-enamide?
The InChIKey is MXJGMVGAGIKRPV-AWNIVKPZSA-N. The full InChI is InChI=1S/C18H20ClN3O/c1-11-9-18(2,3)22(5)16-8-15(19)12(7-14(11)16)6-13(10-20)17(23)21-4/h6-9H,1-5H3,(H,21,23)/b13-6+.
What are the key properties of (E)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-methylprop-2-enamide?
(E)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-methylprop-2-enamide has a molecular weight of 329.83 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)-2-cyano-N-methylprop-2-enamide is sourced from PubChem (CID 50865185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).