5-(3,5-dimethylanilino)-2-methyl-3H-isoindol-1-one

C17H18N2O — CID 167299989

IUPAC5-(3,5-dimethylanilino)-2-methyl-3H-isoindol-1-one
SMILESCc1cc(C)cc(Nc2ccc3c(c2)CN(C)C3=O)c1
InChIInChI=1S/C17H18N2O/c1-11-6-12(2)8-15(7-11)18-14-4-5-16-13(9-14)10-19(3)17(16)20/h4-9,18H,10H2,1-3H3
InChIKeyPKRXEOGIKKRNBT-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.63
Rot. Bonds2

About 5-(3,5-dimethylanilino)-2-methyl-3H-isoindol-1-one

5-(3,5-dimethylanilino)-2-methyl-3H-isoindol-1-one (PubChem CID 167299989) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 5-(3,5-dimethylanilino)-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-(3,5-dimethylanilino)-2-methyl-3H-isoindol-1-one
PubChem CID167299989
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name5-(3,5-dimethylanilino)-2-methyl-3H-isoindol-1-one
SMILESCc1cc(C)cc(Nc2ccc3c(c2)CN(C)C3=O)c1
InChIInChI=1S/C17H18N2O/c1-11-6-12(2)8-15(7-11)18-14-4-5-16-13(9-14)10-19(3)17(16)20/h4-9,18H,10H2,1-3H3
InChIKeyPKRXEOGIKKRNBT-UHFFFAOYSA-N
XLogP3.63
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[3-(dimethylamino)anilino]-2-methyl-3H-isoindol-1-one
CID 167300153
5-(tert-butylamino)-2-methyl-3H-isoindol-1-one
CID 155362630
2-methyl-5-(4-methylphenyl)-3H-isoindol-1-one
CID 123197449
2,5-dimethylisoindole-1,3-dione;2,5-dimethyl-3H-isoindol-1-one
CID 142859605
2-methyl-5-[1-(methylamino)ethyl]-3H-isoindol-1-one
CID 84721920
3-[(2-methyl-1-oxo-3H-isoindol-5-yl)amino]piperidine-2,6-dione
CID 137368671
5-(2,6-difluorophenyl)-4-[(2-methyl-1-oxo-3H-isoindol-5-yl)amino]pyridazine-3-carboxamide
CID 175792101
5-(2-bromoethoxy)-2-methyl-3H-isoindol-1-one
CID 168996417
3-methoxy-6,9-dimethyl-7H-benzo[d][2]benzazepin-5-one
CID 167573270
2-methyl-5-propoxy-3H-isoindol-1-one
CID 143666235
5,6-bis(bromomethyl)-2-methyl-3H-isoindol-1-one
CID 138981438
2,6-dimethyl-5-propan-2-yl-3H-isoindol-1-one
CID 163943326

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylanilino)-2-methyl-3H-isoindol-1-one?
The IUPAC name of 5-(3,5-dimethylanilino)-2-methyl-3H-isoindol-1-one (CID 167299989) is 5-(3,5-dimethylanilino)-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 5-(3,5-dimethylanilino)-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 5-(3,5-dimethylanilino)-2-methyl-3H-isoindol-1-one is Cc1cc(C)cc(Nc2ccc3c(c2)CN(C)C3=O)c1.
What is the InChIKey of 5-(3,5-dimethylanilino)-2-methyl-3H-isoindol-1-one?
The InChIKey is PKRXEOGIKKRNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-11-6-12(2)8-15(7-11)18-14-4-5-16-13(9-14)10-19(3)17(16)20/h4-9,18H,10H2,1-3H3.
What are the key properties of 5-(3,5-dimethylanilino)-2-methyl-3H-isoindol-1-one?
5-(3,5-dimethylanilino)-2-methyl-3H-isoindol-1-one has a molecular weight of 266.34 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylanilino)-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 167299989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).