[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(methylamino)benzoate

C19H20N2O3 — CID 2436784

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)OCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H20N2O3/c1-20-17-9-5-4-8-16(17)19(23)24-13-18(22)21-11-10-14-6-2-3-7-15(14)12-21/h2-9,20H,10-13H2,1H3
InChIKeyWZZOAMQNYRIVJS-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.47
Rot. Bonds4

About [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(methylamino)benzoate

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(methylamino)benzoate (PubChem CID 2436784) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(methylamino)benzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(methylamino)benzoate
PubChem CID2436784
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)OCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H20N2O3/c1-20-17-9-5-4-8-16(17)19(23)24-13-18(22)21-11-10-14-6-2-3-7-15(14)12-21/h2-9,20H,10-13H2,1H3
InChIKeyWZZOAMQNYRIVJS-UHFFFAOYSA-N
XLogP2.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(methylamino)benzoate?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(methylamino)benzoate (CID 2436784) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(methylamino)benzoate.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(methylamino)benzoate?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(methylamino)benzoate is CNc1ccccc1C(=O)OCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(methylamino)benzoate?
The InChIKey is WZZOAMQNYRIVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-20-17-9-5-4-8-16(17)19(23)24-13-18(22)21-11-10-14-6-2-3-7-15(14)12-21/h2-9,20H,10-13H2,1H3.
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(methylamino)benzoate?
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(methylamino)benzoate has a molecular weight of 324.38 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(methylamino)benzoate is sourced from PubChem (CID 2436784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).