1-[(2S,4R)-4-(4-chloroanilino)-2-methyl-6-(2-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone

C25H25ClN2O — CID 118719875

IUPAC1-[(2S,4R)-4-(4-chloroanilino)-2-methyl-6-(2-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccccc3C)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C
InChIInChI=1S/C25H25ClN2O/c1-16-6-4-5-7-22(16)19-8-13-25-23(15-19)24(14-17(2)28(25)18(3)29)27-21-11-9-20(26)10-12-21/h4-13,15,17,24,27H,14H2,1-3H3/t17-,24+/m0/s1
InChIKeyHOKBYNWGGRGLKN-BXKMTCNYSA-N
MW404.94 g/mol
LogP6.61
Rot. Bonds3

About 1-[(2S,4R)-4-(4-chloroanilino)-2-methyl-6-(2-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[(2S,4R)-4-(4-chloroanilino)-2-methyl-6-(2-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 118719875) has the molecular formula C25H25ClN2O and a molecular weight of 404.94 g/mol. Its IUPAC name is 1-[(2S,4R)-4-(4-chloroanilino)-2-methyl-6-(2-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-4-(4-chloroanilino)-2-methyl-6-(2-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID118719875
Molecular FormulaC25H25ClN2O
Molecular Weight404.94 g/mol
Exact Mass404.17
IUPAC Name1-[(2S,4R)-4-(4-chloroanilino)-2-methyl-6-(2-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccccc3C)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C
InChIInChI=1S/C25H25ClN2O/c1-16-6-4-5-7-22(16)19-8-13-25-23(15-19)24(14-17(2)28(25)18(3)29)27-21-11-9-20(26)10-12-21/h4-13,15,17,24,27H,14H2,1-3H3/t17-,24+/m0/s1
InChIKeyHOKBYNWGGRGLKN-BXKMTCNYSA-N
XLogP6.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.94
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-(4-chloroanilino)-2-methyl-6-(2-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2S,4R)-4-(4-chloroanilino)-2-methyl-6-(2-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 118719875) is 1-[(2S,4R)-4-(4-chloroanilino)-2-methyl-6-(2-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,4R)-4-(4-chloroanilino)-2-methyl-6-(2-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,4R)-4-(4-chloroanilino)-2-methyl-6-(2-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccc(-c3ccccc3C)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C.
What is the InChIKey of 1-[(2S,4R)-4-(4-chloroanilino)-2-methyl-6-(2-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is HOKBYNWGGRGLKN-BXKMTCNYSA-N. The full InChI is InChI=1S/C25H25ClN2O/c1-16-6-4-5-7-22(16)19-8-13-25-23(15-19)24(14-17(2)28(25)18(3)29)27-21-11-9-20(26)10-12-21/h4-13,15,17,24,27H,14H2,1-3H3/t17-,24+/m0/s1.
What are the key properties of 1-[(2S,4R)-4-(4-chloroanilino)-2-methyl-6-(2-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2S,4R)-4-(4-chloroanilino)-2-methyl-6-(2-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 404.94 g/mol, XLogP of 6.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-(4-chloroanilino)-2-methyl-6-(2-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 118719875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).