1-[(2S,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one

C21H26N2O — CID 7335996

IUPAC1-[(2S,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
SMILESCCC(=O)N1c2ccccc2[C@@H](Nc2ccccc2)[C@H](C)[C@@H]1CC
InChIInChI=1S/C21H26N2O/c1-4-18-15(3)21(22-16-11-7-6-8-12-16)17-13-9-10-14-19(17)23(18)20(24)5-2/h6-15,18,21-22H,4-5H2,1-3H3/t15-,18+,21+/m1/s1
InChIKeyMMRIUQBLKOGVAH-YWMUFLPLSA-N
MW322.45 g/mol
LogP5.01
Rot. Bonds4

About 1-[(2S,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one

1-[(2S,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one (PubChem CID 7335996) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-[(2S,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
PubChem CID7335996
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name1-[(2S,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
SMILESCCC(=O)N1c2ccccc2[C@@H](Nc2ccccc2)[C@H](C)[C@@H]1CC
InChIInChI=1S/C21H26N2O/c1-4-18-15(3)21(22-16-11-7-6-8-12-16)17-13-9-10-14-19(17)23(18)20(24)5-2/h6-15,18,21-22H,4-5H2,1-3H3/t15-,18+,21+/m1/s1
InChIKeyMMRIUQBLKOGVAH-YWMUFLPLSA-N
XLogP5.01
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(2S,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one with MolForge

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Related Compounds

[(2R,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-methylphenyl)methanone
CID 7312959
1-[(2S,3R)-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 129081342
1-(4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-(4-bromophenoxy)ethanone
CID 3979549
[(2R,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-tert-butylphenyl)methanone
CID 7283547
(4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-propylphenyl)methanone
CID 3507028
[(2S,3R,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone
CID 6581065
[(2R,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-butylphenyl)methanone
CID 7360857
[(2S,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-butylphenyl)methanone
CID 11899645
[(2R,3R,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-butylphenyl)methanone
CID 7360859
(2R,3S,4S)-4-anilino-2-ethyl-N-(4-methoxyphenyl)-3-methyl-3,4-dihydro-2H-quinoline-1-carboxamide
CID 44562760
(4-chlorophenyl)-[2-ethyl-4-(4-iodoanilino)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 5149617
1-[(2R,3R,4R)-4-anilino-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 131745647

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
The IUPAC name of 1-[(2S,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one (CID 7335996) is 1-[(2S,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(2S,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
The canonical SMILES for 1-[(2S,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one is CCC(=O)N1c2ccccc2[C@@H](Nc2ccccc2)[C@H](C)[C@@H]1CC.
What is the InChIKey of 1-[(2S,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
The InChIKey is MMRIUQBLKOGVAH-YWMUFLPLSA-N. The full InChI is InChI=1S/C21H26N2O/c1-4-18-15(3)21(22-16-11-7-6-8-12-16)17-13-9-10-14-19(17)23(18)20(24)5-2/h6-15,18,21-22H,4-5H2,1-3H3/t15-,18+,21+/m1/s1.
What are the key properties of 1-[(2S,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
1-[(2S,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one has a molecular weight of 322.45 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4S)-4-anilino-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one is sourced from PubChem (CID 7335996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).