2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzamide

C18H18N2O3 — CID 2474690

IUPAC2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzamide
SMILESNC(=O)c1ccccc1OCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C18H18N2O3/c19-18(22)15-7-3-4-8-16(15)23-12-17(21)20-10-9-13-5-1-2-6-14(13)11-20/h1-8H,9-12H2,(H2,19,22)
InChIKeyPLISDQXOMUITEB-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.75
Rot. Bonds4

About 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzamide

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzamide (PubChem CID 2474690) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzamide.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzamide
PubChem CID2474690
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzamide
SMILESNC(=O)c1ccccc1OCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C18H18N2O3/c19-18(22)15-7-3-4-8-16(15)23-12-17(21)20-10-9-13-5-1-2-6-14(13)11-20/h1-8H,9-12H2,(H2,19,22)
InChIKeyPLISDQXOMUITEB-UHFFFAOYSA-N
XLogP1.75
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzamide?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzamide (CID 2474690) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzamide.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzamide?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzamide is NC(=O)c1ccccc1OCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzamide?
The InChIKey is PLISDQXOMUITEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c19-18(22)15-7-3-4-8-16(15)23-12-17(21)20-10-9-13-5-1-2-6-14(13)11-20/h1-8H,9-12H2,(H2,19,22).
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzamide?
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzamide has a molecular weight of 310.35 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzamide is sourced from PubChem (CID 2474690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).