3-(2,2-dimethylpropanoyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;hydrochloride

C22H27ClN2O2 — CID 142644342

IUPAC3-(2,2-dimethylpropanoyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;hydrochloride
SMILESCN1CCc2ccc(NC(=O)c3cccc(C(=O)C(C)(C)C)c3)cc2C1.Cl
InChIInChI=1S/C22H26N2O2.ClH/c1-22(2,3)20(25)16-6-5-7-17(12-16)21(26)23-19-9-8-15-10-11-24(4)14-18(15)13-19;/h5-9,12-13H,10-11,14H2,1-4H3,(H,23,26);1H
InChIKeySEDWHWNEOBFHST-UHFFFAOYSA-N
MW386.92 g/mol
LogP4.58
Rot. Bonds3

About 3-(2,2-dimethylpropanoyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;hydrochloride

3-(2,2-dimethylpropanoyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;hydrochloride (PubChem CID 142644342) has the molecular formula C22H27ClN2O2 and a molecular weight of 386.92 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;hydrochloride.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;hydrochloride
PubChem CID142644342
Molecular FormulaC22H27ClN2O2
Molecular Weight386.92 g/mol
Exact Mass386.18
IUPAC Name3-(2,2-dimethylpropanoyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;hydrochloride
SMILESCN1CCc2ccc(NC(=O)c3cccc(C(=O)C(C)(C)C)c3)cc2C1.Cl
InChIInChI=1S/C22H26N2O2.ClH/c1-22(2,3)20(25)16-6-5-7-17(12-16)21(26)23-19-9-8-15-10-11-24(4)14-18(15)13-19;/h5-9,12-13H,10-11,14H2,1-4H3,(H,23,26);1H
InChIKeySEDWHWNEOBFHST-UHFFFAOYSA-N
XLogP4.58
TPSA49.41 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 ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(2,2,2-trifluoroacetyl)benzamide
CID 22597792
4-bromo-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 22597703
4-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1,1,2,2,2-pentafluoroethyl)benzamide;hydrochloride
CID 22597764
1-(3-benzoylphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea
CID 44533311
4-ethoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 22597840
3-chloro-4-ethyl-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]benzamide
CID 59190879
N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-[[(1-methylsulfanyl-3,4-dihydro-2H-quinolin-6-yl)methylamino]methyl]benzamide
CID 123579063
1-(3-fluorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea
CID 54022788
2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 18687364
4-methoxy-3-methyl-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]benzamide
CID 59190836
methyl 7-[(3-chlorobenzoyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034779
3-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930082

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;hydrochloride?
The IUPAC name of 3-(2,2-dimethylpropanoyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;hydrochloride (CID 142644342) is 3-(2,2-dimethylpropanoyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;hydrochloride.
What is the SMILES notation for 3-(2,2-dimethylpropanoyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;hydrochloride?
The canonical SMILES for 3-(2,2-dimethylpropanoyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;hydrochloride is CN1CCc2ccc(NC(=O)c3cccc(C(=O)C(C)(C)C)c3)cc2C1.Cl.
What is the InChIKey of 3-(2,2-dimethylpropanoyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;hydrochloride?
The InChIKey is SEDWHWNEOBFHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2.ClH/c1-22(2,3)20(25)16-6-5-7-17(12-16)21(26)23-19-9-8-15-10-11-24(4)14-18(15)13-19;/h5-9,12-13H,10-11,14H2,1-4H3,(H,23,26);1H.
What are the key properties of 3-(2,2-dimethylpropanoyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;hydrochloride?
3-(2,2-dimethylpropanoyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;hydrochloride has a molecular weight of 386.92 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;hydrochloride is sourced from PubChem (CID 142644342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).