2,2-dimethyl-1-[1-(2-methylpropanoyl)-1,3-dihydroisoindol-2-yl]propan-1-one

C17H23NO2 — CID 118351447

IUPAC2,2-dimethyl-1-[1-(2-methylpropanoyl)-1,3-dihydroisoindol-2-yl]propan-1-one
SMILESCC(C)C(=O)C1c2ccccc2CN1C(=O)C(C)(C)C
InChIInChI=1S/C17H23NO2/c1-11(2)15(19)14-13-9-7-6-8-12(13)10-18(14)16(20)17(3,4)5/h6-9,11,14H,10H2,1-5H3
InChIKeyHFWQLZLNPWBCFZ-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.34
Rot. Bonds2

About 2,2-dimethyl-1-[1-(2-methylpropanoyl)-1,3-dihydroisoindol-2-yl]propan-1-one

2,2-dimethyl-1-[1-(2-methylpropanoyl)-1,3-dihydroisoindol-2-yl]propan-1-one (PubChem CID 118351447) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 2,2-dimethyl-1-[1-(2-methylpropanoyl)-1,3-dihydroisoindol-2-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[1-(2-methylpropanoyl)-1,3-dihydroisoindol-2-yl]propan-1-one
PubChem CID118351447
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name2,2-dimethyl-1-[1-(2-methylpropanoyl)-1,3-dihydroisoindol-2-yl]propan-1-one
SMILESCC(C)C(=O)C1c2ccccc2CN1C(=O)C(C)(C)C
InChIInChI=1S/C17H23NO2/c1-11(2)15(19)14-13-9-7-6-8-12(13)10-18(14)16(20)17(3,4)5/h6-9,11,14H,10H2,1-5H3
InChIKeyHFWQLZLNPWBCFZ-UHFFFAOYSA-N
XLogP3.34
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173232200
N-tert-butyl-2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 126750078
1-[7-amino-3-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
CID 118351453
N-tert-butyl-2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 145287439
tert-butyl 1-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 56849682
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
CID 5197459
1-(2,3-dihydro-1H-isoindol-1-yl)-2-methylpropan-1-one
CID 166510836
tert-butyl (3R)-4-hydroxy-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175456270
tert-butyl 4-hydroxy-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175456260
1-[1-(1-hydroxy-2-phenylethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
CID 612159
(1S)-2-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide
CID 90041244
1-[(1R)-1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
CID 92758297

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[1-(2-methylpropanoyl)-1,3-dihydroisoindol-2-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[1-(2-methylpropanoyl)-1,3-dihydroisoindol-2-yl]propan-1-one (CID 118351447) is 2,2-dimethyl-1-[1-(2-methylpropanoyl)-1,3-dihydroisoindol-2-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[1-(2-methylpropanoyl)-1,3-dihydroisoindol-2-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[1-(2-methylpropanoyl)-1,3-dihydroisoindol-2-yl]propan-1-one is CC(C)C(=O)C1c2ccccc2CN1C(=O)C(C)(C)C.
What is the InChIKey of 2,2-dimethyl-1-[1-(2-methylpropanoyl)-1,3-dihydroisoindol-2-yl]propan-1-one?
The InChIKey is HFWQLZLNPWBCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-11(2)15(19)14-13-9-7-6-8-12(13)10-18(14)16(20)17(3,4)5/h6-9,11,14H,10H2,1-5H3.
What are the key properties of 2,2-dimethyl-1-[1-(2-methylpropanoyl)-1,3-dihydroisoindol-2-yl]propan-1-one?
2,2-dimethyl-1-[1-(2-methylpropanoyl)-1,3-dihydroisoindol-2-yl]propan-1-one has a molecular weight of 273.38 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[1-(2-methylpropanoyl)-1,3-dihydroisoindol-2-yl]propan-1-one is sourced from PubChem (CID 118351447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).