3-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]propanoic acid

C21H23ClN2O3 — CID 90373971

IUPAC3-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]propanoic acid
SMILESCC(=O)N1c2ccc(CCC(=O)O)cc2C(Nc2ccc(Cl)cc2)CC1C
InChIInChI=1S/C21H23ClN2O3/c1-13-11-19(23-17-7-5-16(22)6-8-17)18-12-15(4-10-21(26)27)3-9-20(18)24(13)14(2)25/h3,5-9,12-13,19,23H,4,10-11H2,1-2H3,(H,26,27)
InChIKeyGQXLBMJCBPWIQM-UHFFFAOYSA-N
MW386.88 g/mol
LogP4.66
Rot. Bonds5

About 3-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]propanoic acid

3-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]propanoic acid (PubChem CID 90373971) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is 3-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]propanoic acid
PubChem CID90373971
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name3-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]propanoic acid
SMILESCC(=O)N1c2ccc(CCC(=O)O)cc2C(Nc2ccc(Cl)cc2)CC1C
InChIInChI=1S/C21H23ClN2O3/c1-13-11-19(23-17-7-5-16(22)6-8-17)18-12-15(4-10-21(26)27)3-9-20(18)24(13)14(2)25/h3,5-9,12-13,19,23H,4,10-11H2,1-2H3,(H,26,27)
InChIKeyGQXLBMJCBPWIQM-UHFFFAOYSA-N
XLogP4.66
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-acetyl-2-methyl-4-[4-(1,3-oxazol-2-yl)anilino]-3,4-dihydro-2H-quinolin-6-yl]propanoic acid
CID 90373879
1-[(2S,4R)-4-(4-chloroanilino)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118719872
1-acetyl-4-(4-chloroanilino)-N-(2-hydroxyethyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 58032196
methyl 4-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate
CID 70309575
1-[4-(4-chloroanilino)-2-methyl-6-(1H-pyrrol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 67208060
1-[(2S,4S)-6-fluoro-4-(4-fluoroanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118870774
1-[4-(3,5-dichloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 22182587
(2S,4R)-1-acetyl-4-[4-(2-amino-2-oxoethyl)anilino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 66625459
4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide
CID 70976532
1-[6-fluoro-2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 87080319
1-acetyl-4-(4-chloroanilino)-2-methyl-N-pyridin-3-yl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 58032145
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

Frequently Asked Questions

What is the IUPAC name of 3-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]propanoic acid?
The IUPAC name of 3-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]propanoic acid (CID 90373971) is 3-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]propanoic acid.
What is the SMILES notation for 3-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]propanoic acid?
The canonical SMILES for 3-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]propanoic acid is CC(=O)N1c2ccc(CCC(=O)O)cc2C(Nc2ccc(Cl)cc2)CC1C.
What is the InChIKey of 3-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]propanoic acid?
The InChIKey is GQXLBMJCBPWIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c1-13-11-19(23-17-7-5-16(22)6-8-17)18-12-15(4-10-21(26)27)3-9-20(18)24(13)14(2)25/h3,5-9,12-13,19,23H,4,10-11H2,1-2H3,(H,26,27).
What are the key properties of 3-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]propanoic acid?
3-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]propanoic acid has a molecular weight of 386.88 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]propanoic acid is sourced from PubChem (CID 90373971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).