2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-phenylpropanamide;hydrochloride

C20H23ClN2O — CID 3078421

IUPAC2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-phenylpropanamide;hydrochloride
SMILESCC1(C)Cc2ccccc2C(C(Cc2ccccc2)C(N)=O)=N1.Cl
InChIInChI=1S/C20H22N2O.ClH/c1-20(2)13-15-10-6-7-11-16(15)18(22-20)17(19(21)23)12-14-8-4-3-5-9-14;/h3-11,17H,12-13H2,1-2H3,(H2,21,23);1H
InChIKeyPJJMNOILHGHOQW-UHFFFAOYSA-N
MW342.87 g/mol
LogP3.58
Rot. Bonds4

About 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-phenylpropanamide;hydrochloride

2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-phenylpropanamide;hydrochloride (PubChem CID 3078421) has the molecular formula C20H23ClN2O and a molecular weight of 342.87 g/mol. Its IUPAC name is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-phenylpropanamide;hydrochloride.

Molecular Properties

Compound Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-phenylpropanamide;hydrochloride
PubChem CID3078421
Molecular FormulaC20H23ClN2O
Molecular Weight342.87 g/mol
Exact Mass342.15
IUPAC Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-phenylpropanamide;hydrochloride
SMILESCC1(C)Cc2ccccc2C(C(Cc2ccccc2)C(N)=O)=N1.Cl
InChIInChI=1S/C20H22N2O.ClH/c1-20(2)13-15-10-6-7-11-16(15)18(22-20)17(19(21)23)12-14-8-4-3-5-9-14;/h3-11,17H,12-13H2,1-2H3,(H2,21,23);1H
InChIKeyPJJMNOILHGHOQW-UHFFFAOYSA-N
XLogP3.58
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,3-dimethyl-4H-isoquinolin-1-yl)propan-2-one
CID 2865089
2-(3,3-Dimethyl-3,4-dihydro-1-isoquinolinyl)-3-phenylpropanamide
CID 3078422
Spiro[2,6-dihydropyrazolo[4,3-d][3]benzazepine-5,1'-cyclohexane]-3-one
CID 2975233
1-Isoquinolineacetamide, 3,4-dihydro-3,3-dimethyl-alpha-(3-methylbutyl)-, monohydrochloride
CID 2853486
(Z)-2-(3,3-Dimethyl-3,4-dihydroisoquinolin-1-yl)-2-(hydroxyimino)acetamide
CID 135449505
N-(alpha-(1-(Dimethylamino)-1-methylethyl)benzilidene)-2-phenylacetamide monohydrochloride
CID 27792
1-Isoquinolineacetamide, 3,4-dihydro-3,3-dimethyl-alpha-(1-methylethyl)-, monohydrochloride
CID 3078419
3,4-Dihydro-1-isoquinolineacetamide
CID 19269
Cambridge id 5795316
CID 2869185
2-(4'H-spiro[cyclohexane-1,3'-isoquinolin]-1'-yl)pentanamide
CID 2928659
3,4-Dihydro-1-isoquinolineacetamide hydrochloride
CID 18987007
2-(3,3-Dimethyl-3,4-dihydro-1-isoquinolinyl)hexanamide
CID 2850365

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-phenylpropanamide;hydrochloride?
The IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-phenylpropanamide;hydrochloride (CID 3078421) is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-phenylpropanamide;hydrochloride.
What is the SMILES notation for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-phenylpropanamide;hydrochloride?
The canonical SMILES for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-phenylpropanamide;hydrochloride is CC1(C)Cc2ccccc2C(C(Cc2ccccc2)C(N)=O)=N1.Cl.
What is the InChIKey of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-phenylpropanamide;hydrochloride?
The InChIKey is PJJMNOILHGHOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O.ClH/c1-20(2)13-15-10-6-7-11-16(15)18(22-20)17(19(21)23)12-14-8-4-3-5-9-14;/h3-11,17H,12-13H2,1-2H3,(H2,21,23);1H.
What are the key properties of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-phenylpropanamide;hydrochloride?
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-phenylpropanamide;hydrochloride has a molecular weight of 342.87 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-3-phenylpropanamide;hydrochloride is sourced from PubChem (CID 3078421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).