tert-butyl N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamate

C22H28N2O2 — CID 72736381

IUPACtert-butyl N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CCN2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H28N2O2/c1-22(2,3)26-21(25)23-20-10-8-17(9-11-20)12-14-24-15-13-18-6-4-5-7-19(18)16-24/h4-11H,12-16H2,1-3H3,(H,23,25)
InChIKeyJBBWXRZCIQADQF-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.63
Rot. Bonds4

About tert-butyl N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamate

tert-butyl N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamate (PubChem CID 72736381) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is tert-butyl N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamate
PubChem CID72736381
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Nametert-butyl N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CCN2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H28N2O2/c1-22(2,3)26-21(25)23-20-10-8-17(9-11-20)12-14-24-15-13-18-6-4-5-7-19(18)16-24/h4-11H,12-16H2,1-3H3,(H,23,25)
InChIKeyJBBWXRZCIQADQF-UHFFFAOYSA-N
XLogP4.63
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamate (CID 72736381) is tert-butyl N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(CCN2CCc3ccccc3C2)cc1.
What is the InChIKey of tert-butyl N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamate?
The InChIKey is JBBWXRZCIQADQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-22(2,3)26-21(25)23-20-10-8-17(9-11-20)12-14-24-15-13-18-6-4-5-7-19(18)16-24/h4-11H,12-16H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamate?
tert-butyl N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamate has a molecular weight of 352.48 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamate is sourced from PubChem (CID 72736381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).