1-acetyl-4-(4-chloroanilino)-N-(2-hydroxyethyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide

C21H24ClN3O3 — CID 58032196

IUPAC1-acetyl-4-(4-chloroanilino)-N-(2-hydroxyethyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCC(=O)N1c2ccc(C(=O)NCCO)cc2C(Nc2ccc(Cl)cc2)CC1C
InChIInChI=1S/C21H24ClN3O3/c1-13-11-19(24-17-6-4-16(22)5-7-17)18-12-15(21(28)23-9-10-26)3-8-20(18)25(13)14(2)27/h3-8,12-13,19,24,26H,9-11H2,1-2H3,(H,23,28)
InChIKeyQKEZFDWELHWIQC-UHFFFAOYSA-N
MW401.89 g/mol
LogP3.36
Rot. Bonds5

About 1-acetyl-4-(4-chloroanilino)-N-(2-hydroxyethyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide

1-acetyl-4-(4-chloroanilino)-N-(2-hydroxyethyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide (PubChem CID 58032196) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is 1-acetyl-4-(4-chloroanilino)-N-(2-hydroxyethyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide.

Molecular Properties

Compound Name1-acetyl-4-(4-chloroanilino)-N-(2-hydroxyethyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
PubChem CID58032196
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Name1-acetyl-4-(4-chloroanilino)-N-(2-hydroxyethyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCC(=O)N1c2ccc(C(=O)NCCO)cc2C(Nc2ccc(Cl)cc2)CC1C
InChIInChI=1S/C21H24ClN3O3/c1-13-11-19(24-17-6-4-16(22)5-7-17)18-12-15(21(28)23-9-10-26)3-8-20(18)25(13)14(2)27/h3-8,12-13,19,24,26H,9-11H2,1-2H3,(H,23,28)
InChIKeyQKEZFDWELHWIQC-UHFFFAOYSA-N
XLogP3.36
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-1-acetyl-4-(4-chloroanilino)-N-(3-ethoxy-3-methylbutyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166739970
4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide
CID 70976532
4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-(2-aminoethoxy)ethyl]benzamide
CID 168737201
4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-(5-aminopentyl)benzamide;hydrochloride
CID 170620550
4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide
CID 164531356
1-acetyl-4-(4-chloroanilino)-2-methyl-N-pyridin-3-yl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 58032145
methyl 4-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate
CID 70309575
3-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]propanoic acid
CID 90373971
1-[4-(4-chloroanilino)-6-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 66625850
6-[[1-acetyl-2-methyl-4-(4-morpholin-4-ylanilino)-3,4-dihydro-2H-quinoline-6-carbonyl]amino]hexanoic acid
CID 90374048
4-[(2S,4R)-1-acetyl-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide
CID 71468142
(2S,4R)-1-acetyl-4-[4-(2-amino-2-oxoethyl)anilino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 66625459

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-(4-chloroanilino)-N-(2-hydroxyethyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The IUPAC name of 1-acetyl-4-(4-chloroanilino)-N-(2-hydroxyethyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide (CID 58032196) is 1-acetyl-4-(4-chloroanilino)-N-(2-hydroxyethyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide.
What is the SMILES notation for 1-acetyl-4-(4-chloroanilino)-N-(2-hydroxyethyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The canonical SMILES for 1-acetyl-4-(4-chloroanilino)-N-(2-hydroxyethyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide is CC(=O)N1c2ccc(C(=O)NCCO)cc2C(Nc2ccc(Cl)cc2)CC1C.
What is the InChIKey of 1-acetyl-4-(4-chloroanilino)-N-(2-hydroxyethyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The InChIKey is QKEZFDWELHWIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-13-11-19(24-17-6-4-16(22)5-7-17)18-12-15(21(28)23-9-10-26)3-8-20(18)25(13)14(2)27/h3-8,12-13,19,24,26H,9-11H2,1-2H3,(H,23,28).
What are the key properties of 1-acetyl-4-(4-chloroanilino)-N-(2-hydroxyethyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide?
1-acetyl-4-(4-chloroanilino)-N-(2-hydroxyethyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide has a molecular weight of 401.89 g/mol, XLogP of 3.36, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-(4-chloroanilino)-N-(2-hydroxyethyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide is sourced from PubChem (CID 58032196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).