6-chloro-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-methylquinoline-3-carboxamide

C22H20ClN3O2 — CID 56572711

IUPAC6-chloro-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-methylquinoline-3-carboxamide
SMILESCCOc1ccc(N(CCC#N)C(=O)c2cc3cc(Cl)ccc3nc2C)cc1
InChIInChI=1S/C22H20ClN3O2/c1-3-28-19-8-6-18(7-9-19)26(12-4-11-24)22(27)20-14-16-13-17(23)5-10-21(16)25-15(20)2/h5-10,13-14H,3-4,12H2,1-2H3
InChIKeyLTIAEKFNLSGGTH-UHFFFAOYSA-N
MW393.87 g/mol
LogP5.16
Rot. Bonds6

About 6-chloro-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-methylquinoline-3-carboxamide

6-chloro-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-methylquinoline-3-carboxamide (PubChem CID 56572711) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is 6-chloro-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-methylquinoline-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-methylquinoline-3-carboxamide
PubChem CID56572711
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC Name6-chloro-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-methylquinoline-3-carboxamide
SMILESCCOc1ccc(N(CCC#N)C(=O)c2cc3cc(Cl)ccc3nc2C)cc1
InChIInChI=1S/C22H20ClN3O2/c1-3-28-19-8-6-18(7-9-19)26(12-4-11-24)22(27)20-14-16-13-17(23)5-10-21(16)25-15(20)2/h5-10,13-14H,3-4,12H2,1-2H3
InChIKeyLTIAEKFNLSGGTH-UHFFFAOYSA-N
XLogP5.16
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.87
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanoethyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 78761794
N-(2-cyanoethyl)-5-(diethylsulfamoyl)-N-(4-ethoxyphenyl)-2-methylbenzamide
CID 55378041
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-5-(ethylsulfamoyl)-2-methylbenzamide
CID 56534399
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
CID 56572809
4,5-dibromo-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)thiophene-2-carboxamide
CID 55488066
6-ethoxy-2-methylquinoline-3-carboxylic acid
CID 17039997
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-6-(3-methylphenyl)-2-oxo-1H-pyridine-3-carboxamide
CID 56572555
1-benzyl-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-oxopyridine-3-carboxamide
CID 56572502
6-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N,2-dimethylquinoline-3-carboxamide
CID 36933832
N-(2-cyanoethyl)-3-(2,4-dimethylphenyl)-N-(4-ethoxyphenyl)propanamide
CID 56534475
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-propan-2-ylquinoline-4-carboxylate
CID 27803008
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-(4-propan-2-ylphenoxy)propanamide
CID 56572588

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-methylquinoline-3-carboxamide?
The IUPAC name of 6-chloro-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-methylquinoline-3-carboxamide (CID 56572711) is 6-chloro-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-methylquinoline-3-carboxamide.
What is the SMILES notation for 6-chloro-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-methylquinoline-3-carboxamide?
The canonical SMILES for 6-chloro-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-methylquinoline-3-carboxamide is CCOc1ccc(N(CCC#N)C(=O)c2cc3cc(Cl)ccc3nc2C)cc1.
What is the InChIKey of 6-chloro-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-methylquinoline-3-carboxamide?
The InChIKey is LTIAEKFNLSGGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c1-3-28-19-8-6-18(7-9-19)26(12-4-11-24)22(27)20-14-16-13-17(23)5-10-21(16)25-15(20)2/h5-10,13-14H,3-4,12H2,1-2H3.
What are the key properties of 6-chloro-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-methylquinoline-3-carboxamide?
6-chloro-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-methylquinoline-3-carboxamide has a molecular weight of 393.87 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-methylquinoline-3-carboxamide is sourced from PubChem (CID 56572711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).