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

C21H26N2O — CID 695224

IUPAC1-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2,2-dimethylpropan-1-one
SMILESC[C@@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)C(C)(C)C
InChIInChI=1S/C21H26N2O/c1-15-14-18(22-16-10-6-5-7-11-16)17-12-8-9-13-19(17)23(15)20(24)21(2,3)4/h5-13,15,18,22H,14H2,1-4H3/t15-,18+/m1/s1
InChIKeyZQLHQNZQMGPPRV-QAPCUYQASA-N
MW322.45 g/mol
LogP5.01
Rot. Bonds2

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

1-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 695224) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID695224
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name1-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2,2-dimethylpropan-1-one
SMILESC[C@@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)C(C)(C)C
InChIInChI=1S/C21H26N2O/c1-15-14-18(22-16-10-6-5-7-11-16)17-12-8-9-13-19(17)23(15)20(24)21(2,3)4/h5-13,15,18,22H,14H2,1-4H3/t15-,18+/m1/s1
InChIKeyZQLHQNZQMGPPRV-QAPCUYQASA-N
XLogP5.01
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2,2-dimethylpropan-1-one with MolForge

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Related Compounds

1-[(2R,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
CID 6545672
1-adamantyl-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 29056322
[(2S,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(2-fluorophenyl)methanone
CID 1048856
(4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-bromophenyl)methanone
CID 2843974
4-[(2S,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-oxobutanoate
CID 7283388
[(2R,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-thiophen-2-ylmethanone
CID 713549
(4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(4-methoxyphenyl)methanone
CID 585634
[(2R,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(4-methoxyphenyl)methanone
CID 1102966
1-(4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)nonan-1-one
CID 3613081
1-(4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-(furan-2-yl)prop-2-en-1-one
CID 578056
[(2S,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-(2-nitrophenyl)methanone
CID 1114768
1-[(2R,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-thiophen-2-ylethanone
CID 7381090

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2,2-dimethylpropan-1-one (CID 695224) is 1-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2,2-dimethylpropan-1-one is C[C@@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)C(C)(C)C.
What is the InChIKey of 1-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is ZQLHQNZQMGPPRV-QAPCUYQASA-N. The full InChI is InChI=1S/C21H26N2O/c1-15-14-18(22-16-10-6-5-7-11-16)17-12-8-9-13-19(17)23(15)20(24)21(2,3)4/h5-13,15,18,22H,14H2,1-4H3/t15-,18+/m1/s1.
What are the key properties of 1-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2,2-dimethylpropan-1-one?
1-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 322.45 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 695224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).