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

C22H27ClN2O2 — CID 18687370

IUPAC4-tert-butyl-5-chloro-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide
SMILESCOc1cc(C(C)(C)C)c(Cl)cc1C(=O)Nc1cccc2c1CCN(C)C2
InChIInChI=1S/C22H27ClN2O2/c1-22(2,3)17-12-20(27-5)16(11-18(17)23)21(26)24-19-8-6-7-14-13-25(4)10-9-15(14)19/h6-8,11-12H,9-10,13H2,1-5H3,(H,24,26)
InChIKeyVBSLSVMDUOUCHC-UHFFFAOYSA-N
MW386.92 g/mol
LogP4.89
Rot. Bonds3

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

4-tert-butyl-5-chloro-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide (PubChem CID 18687370) has the molecular formula C22H27ClN2O2 and a molecular weight of 386.92 g/mol. Its IUPAC name is 4-tert-butyl-5-chloro-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-5-chloro-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide
PubChem CID18687370
Molecular FormulaC22H27ClN2O2
Molecular Weight386.92 g/mol
Exact Mass386.18
IUPAC Name4-tert-butyl-5-chloro-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide
SMILESCOc1cc(C(C)(C)C)c(Cl)cc1C(=O)Nc1cccc2c1CCN(C)C2
InChIInChI=1S/C22H27ClN2O2/c1-22(2,3)17-12-20(27-5)16(11-18(17)23)21(26)24-19-8-6-7-14-13-25(4)10-9-15(14)19/h6-8,11-12H,9-10,13H2,1-5H3,(H,24,26)
InChIKeyVBSLSVMDUOUCHC-UHFFFAOYSA-N
XLogP4.89
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.92
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-5-yl)benzamide;hydrochloride
CID 18687473
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-propan-2-ylbenzamide
CID 18687358
2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-phenylbenzamide
CID 18687411
5-chloro-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propan-2-yloxybenzamide;5-(2,2-dimethylpropanoyl)-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide
CID 158875405
4-benzoyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide
CID 18687391
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
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-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-(trifluoromethyl)benzamide
CID 102242048
N-(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-chloro-2,4-dimethoxybenzamide
CID 102242040
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-5-chloro-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide?
The IUPAC name of 4-tert-butyl-5-chloro-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide (CID 18687370) is 4-tert-butyl-5-chloro-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide.
What is the SMILES notation for 4-tert-butyl-5-chloro-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide?
The canonical SMILES for 4-tert-butyl-5-chloro-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide is COc1cc(C(C)(C)C)c(Cl)cc1C(=O)Nc1cccc2c1CCN(C)C2.
What is the InChIKey of 4-tert-butyl-5-chloro-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide?
The InChIKey is VBSLSVMDUOUCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O2/c1-22(2,3)17-12-20(27-5)16(11-18(17)23)21(26)24-19-8-6-7-14-13-25(4)10-9-15(14)19/h6-8,11-12H,9-10,13H2,1-5H3,(H,24,26).
What are the key properties of 4-tert-butyl-5-chloro-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide?
4-tert-butyl-5-chloro-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide has a molecular weight of 386.92 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-chloro-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide is sourced from PubChem (CID 18687370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).