3-ethyl-2-(1H-isoquinolin-2-yl)benzamide

C18H18N2O — CID 69135588

IUPAC3-ethyl-2-(1H-isoquinolin-2-yl)benzamide
SMILESCCc1cccc(C(N)=O)c1N1C=Cc2ccccc2C1
InChIInChI=1S/C18H18N2O/c1-2-13-8-5-9-16(18(19)21)17(13)20-11-10-14-6-3-4-7-15(14)12-20/h3-11H,2,12H2,1H3,(H2,19,21)
InChIKeyXFANBALSKIMCJL-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.34
Rot. Bonds3

About 3-ethyl-2-(1H-isoquinolin-2-yl)benzamide

3-ethyl-2-(1H-isoquinolin-2-yl)benzamide (PubChem CID 69135588) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 3-ethyl-2-(1H-isoquinolin-2-yl)benzamide.

Molecular Properties

Compound Name3-ethyl-2-(1H-isoquinolin-2-yl)benzamide
PubChem CID69135588
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name3-ethyl-2-(1H-isoquinolin-2-yl)benzamide
SMILESCCc1cccc(C(N)=O)c1N1C=Cc2ccccc2C1
InChIInChI=1S/C18H18N2O/c1-2-13-8-5-9-16(18(19)21)17(13)20-11-10-14-6-3-4-7-15(14)12-20/h3-11H,2,12H2,1H3,(H2,19,21)
InChIKeyXFANBALSKIMCJL-UHFFFAOYSA-N
XLogP3.34
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(1H-isoquinolin-2-yl)benzamide?
The IUPAC name of 3-ethyl-2-(1H-isoquinolin-2-yl)benzamide (CID 69135588) is 3-ethyl-2-(1H-isoquinolin-2-yl)benzamide.
What is the SMILES notation for 3-ethyl-2-(1H-isoquinolin-2-yl)benzamide?
The canonical SMILES for 3-ethyl-2-(1H-isoquinolin-2-yl)benzamide is CCc1cccc(C(N)=O)c1N1C=Cc2ccccc2C1.
What is the InChIKey of 3-ethyl-2-(1H-isoquinolin-2-yl)benzamide?
The InChIKey is XFANBALSKIMCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c1-2-13-8-5-9-16(18(19)21)17(13)20-11-10-14-6-3-4-7-15(14)12-20/h3-11H,2,12H2,1H3,(H2,19,21).
What are the key properties of 3-ethyl-2-(1H-isoquinolin-2-yl)benzamide?
3-ethyl-2-(1H-isoquinolin-2-yl)benzamide has a molecular weight of 278.36 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(1H-isoquinolin-2-yl)benzamide is sourced from PubChem (CID 69135588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).