[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate

C20H22N2O3 — CID 18157970

IUPAC[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate
SMILESCc1cccc(C(=O)OC(C)C(=O)N2CCCc3ccccc32)c1N
InChIInChI=1S/C20H22N2O3/c1-13-7-5-10-16(18(13)21)20(24)25-14(2)19(23)22-12-6-9-15-8-3-4-11-17(15)22/h3-5,7-8,10-11,14H,6,9,12,21H2,1-2H3
InChIKeyPTSHMVZEHLNJIO-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.10
Rot. Bonds3

About [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate

[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate (PubChem CID 18157970) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate.

Molecular Properties

Compound Name[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate
PubChem CID18157970
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate
SMILESCc1cccc(C(=O)OC(C)C(=O)N2CCCc3ccccc32)c1N
InChIInChI=1S/C20H22N2O3/c1-13-7-5-10-16(18(13)21)20(24)25-14(2)19(23)22-12-6-9-15-8-3-4-11-17(15)22/h3-5,7-8,10-11,14H,6,9,12,21H2,1-2H3
InChIKeyPTSHMVZEHLNJIO-UHFFFAOYSA-N
XLogP3.10
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2,3-dichlorobenzoate
CID 29246800
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 2-amino-3-methylbenzoate
CID 60730477
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 29246718
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2-methylphenoxy)propan-1-one
CID 2976581
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 2078561
[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 30472364
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 2661581
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-amino-3,5-dichlorobenzoate
CID 7864788
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 2661465
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-benzylbenzoate
CID 7809519
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 2661506
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 23972121

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate?
The IUPAC name of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate (CID 18157970) is [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate.
What is the SMILES notation for [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate?
The canonical SMILES for [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate is Cc1cccc(C(=O)OC(C)C(=O)N2CCCc3ccccc32)c1N.
What is the InChIKey of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate?
The InChIKey is PTSHMVZEHLNJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-13-7-5-10-16(18(13)21)20(24)25-14(2)19(23)22-12-6-9-15-8-3-4-11-17(15)22/h3-5,7-8,10-11,14H,6,9,12,21H2,1-2H3.
What are the key properties of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate?
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate has a molecular weight of 338.41 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate is sourced from PubChem (CID 18157970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).