4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;hydrochloride

C22H29ClN2O2 — CID 18687473

IUPAC4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;hydrochloride
SMILESCOc1cc(C(C)(C)C)ccc1C(=O)Nc1cccc2c1CCN(C)C2.Cl
InChIInChI=1S/C22H28N2O2.ClH/c1-22(2,3)16-9-10-18(20(13-16)26-5)21(25)23-19-8-6-7-15-14-24(4)12-11-17(15)19;/h6-10,13H,11-12,14H2,1-5H3,(H,23,25);1H
InChIKeyWSTYATYKRBPEAK-UHFFFAOYSA-N
MW388.94 g/mol
LogP4.65
Rot. Bonds3

About 4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;hydrochloride

4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;hydrochloride (PubChem CID 18687473) has the molecular formula C22H29ClN2O2 and a molecular weight of 388.94 g/mol. Its IUPAC name is 4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;hydrochloride
PubChem CID18687473
Molecular FormulaC22H29ClN2O2
Molecular Weight388.94 g/mol
Exact Mass388.19
IUPAC Name4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;hydrochloride
SMILESCOc1cc(C(C)(C)C)ccc1C(=O)Nc1cccc2c1CCN(C)C2.Cl
InChIInChI=1S/C22H28N2O2.ClH/c1-22(2,3)16-9-10-18(20(13-16)26-5)21(25)23-19-8-6-7-15-14-24(4)12-11-17(15)19;/h6-10,13H,11-12,14H2,1-5H3,(H,23,25);1H
InChIKeyWSTYATYKRBPEAK-UHFFFAOYSA-N
XLogP4.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.94
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)benzamide
CID 160843612
2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-phenylbenzamide
CID 18687411
2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-propan-2-ylbenzamide
CID 18687358
4-tert-butyl-5-chloro-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide
CID 18687370
4-benzoyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide
CID 18687391
4-amino-5-chloro-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;hydrochloride
CID 18687422
4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 10066617
2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-propan-2-yloxy-5-(2,2,2-trifluoroacetyl)benzamide;hydrochloride
CID 70192989
4-ethyl-6-methoxy-3-N,3-N-dimethyl-1-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzene-1,3-dicarboxamide
CID 54498844
4-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-(trifluoromethyl)benzamide
CID 102242048
2,4-diethoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-(2,2,2-trifluoroacetyl)benzamide;hydrochloride
CID 70192695
1-(5-chloro-2-methoxyphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 54459960

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;hydrochloride?
The IUPAC name of 4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;hydrochloride (CID 18687473) is 4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;hydrochloride.
What is the SMILES notation for 4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;hydrochloride?
The canonical SMILES for 4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;hydrochloride is COc1cc(C(C)(C)C)ccc1C(=O)Nc1cccc2c1CCN(C)C2.Cl.
What is the InChIKey of 4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;hydrochloride?
The InChIKey is WSTYATYKRBPEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2.ClH/c1-22(2,3)16-9-10-18(20(13-16)26-5)21(25)23-19-8-6-7-15-14-24(4)12-11-17(15)19;/h6-10,13H,11-12,14H2,1-5H3,(H,23,25);1H.
What are the key properties of 4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;hydrochloride?
4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;hydrochloride has a molecular weight of 388.94 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;hydrochloride is sourced from PubChem (CID 18687473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).