methyl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate

C19H20N2O3 — CID 2978941

IUPACmethyl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN1CCc2ccccc2C1
InChIInChI=1S/C19H20N2O3/c1-24-19(23)16-8-4-5-9-17(16)20-18(22)13-21-11-10-14-6-2-3-7-15(14)12-21/h2-9H,10-13H2,1H3,(H,20,22)
InChIKeyCIEDSXFMNWPPIM-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.47
Rot. Bonds4

About methyl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate

methyl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate (PubChem CID 2978941) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is methyl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate
PubChem CID2978941
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Namemethyl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN1CCc2ccccc2C1
InChIInChI=1S/C19H20N2O3/c1-24-19(23)16-8-4-5-9-17(16)20-18(22)13-21-11-10-14-6-2-3-7-15(14)12-21/h2-9H,10-13H2,1H3,(H,20,22)
InChIKeyCIEDSXFMNWPPIM-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 methyl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate (CID 2978941) is methyl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CN1CCc2ccccc2C1.
What is the InChIKey of methyl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate?
The InChIKey is CIEDSXFMNWPPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-24-19(23)16-8-4-5-9-17(16)20-18(22)13-21-11-10-14-6-2-3-7-15(14)12-21/h2-9H,10-13H2,1H3,(H,20,22).
What are the key properties of methyl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate?
methyl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]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 methyl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]benzoate is sourced from PubChem (CID 2978941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).