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

C20H21N2O3- — CID 7283388

IUPAC4-[(2S,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-oxobutanoate
SMILESC[C@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)CCC(=O)[O-]
InChIInChI=1S/C20H22N2O3/c1-14-13-17(21-15-7-3-2-4-8-15)16-9-5-6-10-18(16)22(14)19(23)11-12-20(24)25/h2-10,14,17,21H,11-13H2,1H3,(H,24,25)/p-1/t14-,17-/m0/s1
InChIKeySTNRBABUYVLMIL-YOEHRIQHSA-M
MW337.40 g/mol
LogP2.50
Rot. Bonds5

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

4-[(2S,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-oxobutanoate (PubChem CID 7283388) has the molecular formula C20H21N2O3- and a molecular weight of 337.40 g/mol. Its IUPAC name is 4-[(2S,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Name4-[(2S,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-oxobutanoate
PubChem CID7283388
Molecular FormulaC20H21N2O3-
Molecular Weight337.40 g/mol
Exact Mass337.16
IUPAC Name4-[(2S,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-oxobutanoate
SMILESC[C@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)CCC(=O)[O-]
InChIInChI=1S/C20H22N2O3/c1-14-13-17(21-15-7-3-2-4-8-15)16-9-5-6-10-18(16)22(14)19(23)11-12-20(24)25/h2-10,14,17,21H,11-13H2,1H3,(H,24,25)/p-1/t14-,17-/m0/s1
InChIKeySTNRBABUYVLMIL-YOEHRIQHSA-M
XLogP2.50
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-(4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)nonan-1-one
CID 3613081
1-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2,2-dimethylpropan-1-one
CID 695224
1-[(2R,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-thiophen-2-ylethanone
CID 7381090
1-[2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 139548220
1-[(2R,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
CID 6545672
1-[(2R,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 1068528
1-[(2S,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-(2-chlorophenoxy)ethanone
CID 2238093
N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]propanamide
CID 160893183
1-[(2S,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 1341342
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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-oxobutanoate?
The IUPAC name of 4-[(2S,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-oxobutanoate (CID 7283388) is 4-[(2S,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-oxobutanoate.
What is the SMILES notation for 4-[(2S,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-oxobutanoate?
The canonical SMILES for 4-[(2S,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-oxobutanoate is C[C@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)CCC(=O)[O-].
What is the InChIKey of 4-[(2S,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-oxobutanoate?
The InChIKey is STNRBABUYVLMIL-YOEHRIQHSA-M. The full InChI is InChI=1S/C20H22N2O3/c1-14-13-17(21-15-7-3-2-4-8-15)16-9-5-6-10-18(16)22(14)19(23)11-12-20(24)25/h2-10,14,17,21H,11-13H2,1H3,(H,24,25)/p-1/t14-,17-/m0/s1.
What are the key properties of 4-[(2S,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-oxobutanoate?
4-[(2S,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-oxobutanoate has a molecular weight of 337.40 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 7283388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).