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

C18H20N2O — CID 667862

IUPAC1-[(2S,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccccc2[C@H](Nc2ccccc2)C[C@@H]1C
InChIInChI=1S/C18H20N2O/c1-13-12-17(19-15-8-4-3-5-9-15)16-10-6-7-11-18(16)20(13)14(2)21/h3-11,13,17,19H,12H2,1-2H3/t13-,17+/m0/s1
InChIKeyNPJVGQHTXJHUEL-SUMWQHHRSA-N
MW280.37 g/mol
LogP3.98
Rot. Bonds2

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

1-[(2S,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 667862) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 1-[(2S,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID667862
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name1-[(2S,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccccc2[C@H](Nc2ccccc2)C[C@@H]1C
InChIInChI=1S/C18H20N2O/c1-13-12-17(19-15-8-4-3-5-9-15)16-10-6-7-11-18(16)20(13)14(2)21/h3-11,13,17,19H,12H2,1-2H3/t13-,17+/m0/s1
InChIKeyNPJVGQHTXJHUEL-SUMWQHHRSA-N
XLogP3.98
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.98
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-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2S,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 667862) is 1-[(2S,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccccc2[C@H](Nc2ccccc2)C[C@@H]1C.
What is the InChIKey of 1-[(2S,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is NPJVGQHTXJHUEL-SUMWQHHRSA-N. The full InChI is InChI=1S/C18H20N2O/c1-13-12-17(19-15-8-4-3-5-9-15)16-10-6-7-11-18(16)20(13)14(2)21/h3-11,13,17,19H,12H2,1-2H3/t13-,17+/m0/s1.
What are the key properties of 1-[(2S,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2S,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 280.37 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 667862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).