2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzamide

C18H17ClN2O2 — CID 4882563

IUPAC2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzamide
SMILESO=C(NCC(=O)N1CCc2ccccc2C1)c1ccccc1Cl
InChIInChI=1S/C18H17ClN2O2/c19-16-8-4-3-7-15(16)18(23)20-11-17(22)21-10-9-13-5-1-2-6-14(13)12-21/h1-8H,9-12H2,(H,20,23)
InChIKeyKWONPKIDTZHWQM-UHFFFAOYSA-N
MW328.80 g/mol
LogP2.65
Rot. Bonds3

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

2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzamide (PubChem CID 4882563) has the molecular formula C18H17ClN2O2 and a molecular weight of 328.80 g/mol. Its IUPAC name is 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzamide
PubChem CID4882563
Molecular FormulaC18H17ClN2O2
Molecular Weight328.80 g/mol
Exact Mass328.10
IUPAC Name2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzamide
SMILESO=C(NCC(=O)N1CCc2ccccc2C1)c1ccccc1Cl
InChIInChI=1S/C18H17ClN2O2/c19-16-8-4-3-7-15(16)18(23)20-11-17(22)21-10-9-13-5-1-2-6-14(13)12-21/h1-8H,9-12H2,(H,20,23)
InChIKeyKWONPKIDTZHWQM-UHFFFAOYSA-N
XLogP2.65
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzamide?
The IUPAC name of 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzamide (CID 4882563) is 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzamide is O=C(NCC(=O)N1CCc2ccccc2C1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzamide?
The InChIKey is KWONPKIDTZHWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2/c19-16-8-4-3-7-15(16)18(23)20-11-17(22)21-10-9-13-5-1-2-6-14(13)12-21/h1-8H,9-12H2,(H,20,23).
What are the key properties of 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzamide?
2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzamide has a molecular weight of 328.80 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzamide is sourced from PubChem (CID 4882563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).