4-tert-butyl-N-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)benzamide

C20H24N2O2 — CID 86292941

IUPAC4-tert-butyl-N-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)NN2CCc3ccc(O)cc3C2)cc1
InChIInChI=1S/C20H24N2O2/c1-20(2,3)17-7-4-15(5-8-17)19(24)21-22-11-10-14-6-9-18(23)12-16(14)13-22/h4-9,12,23H,10-11,13H2,1-3H3,(H,21,24)
InChIKeyIWICAUREOLXJQW-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.39
Rot. Bonds2

About 4-tert-butyl-N-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)benzamide

4-tert-butyl-N-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)benzamide (PubChem CID 86292941) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 4-tert-butyl-N-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)benzamide
PubChem CID86292941
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name4-tert-butyl-N-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)NN2CCc3ccc(O)cc3C2)cc1
InChIInChI=1S/C20H24N2O2/c1-20(2,3)17-7-4-15(5-8-17)19(24)21-22-11-10-14-6-9-18(23)12-16(14)13-22/h4-9,12,23H,10-11,13H2,1-3H3,(H,21,24)
InChIKeyIWICAUREOLXJQW-UHFFFAOYSA-N
XLogP3.39
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)benzamide?
The IUPAC name of 4-tert-butyl-N-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)benzamide (CID 86292941) is 4-tert-butyl-N-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)benzamide?
The canonical SMILES for 4-tert-butyl-N-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)benzamide is CC(C)(C)c1ccc(C(=O)NN2CCc3ccc(O)cc3C2)cc1.
What is the InChIKey of 4-tert-butyl-N-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)benzamide?
The InChIKey is IWICAUREOLXJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-20(2,3)17-7-4-15(5-8-17)19(24)21-22-11-10-14-6-9-18(23)12-16(14)13-22/h4-9,12,23H,10-11,13H2,1-3H3,(H,21,24).
What are the key properties of 4-tert-butyl-N-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)benzamide?
4-tert-butyl-N-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)benzamide has a molecular weight of 324.42 g/mol, XLogP of 3.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)benzamide is sourced from PubChem (CID 86292941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).