N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dimethylbenzamide

C17H24N2O — CID 43603844

IUPACN-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)NC2CC[C@H]3CNC[C@H]3C2)c1C
InChIInChI=1S/C17H24N2O/c1-11-4-3-5-16(12(11)2)17(20)19-15-7-6-13-9-18-10-14(13)8-15/h3-5,13-15,18H,6-10H2,1-2H3,(H,19,20)/t13-,14+,15?/m0/s1
InChIKeyUIODHYKYNGUWCV-SNTRVMSOSA-N
MW272.39 g/mol
LogP2.42
Rot. Bonds2

About N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dimethylbenzamide

N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dimethylbenzamide (PubChem CID 43603844) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dimethylbenzamide.

Molecular Properties

Compound NameN-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dimethylbenzamide
PubChem CID43603844
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC NameN-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)NC2CC[C@H]3CNC[C@H]3C2)c1C
InChIInChI=1S/C17H24N2O/c1-11-4-3-5-16(12(11)2)17(20)19-15-7-6-13-9-18-10-14(13)8-15/h3-5,13-15,18H,6-10H2,1-2H3,(H,19,20)/t13-,14+,15?/m0/s1
InChIKeyUIODHYKYNGUWCV-SNTRVMSOSA-N
XLogP2.42
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dimethylbenzamide with MolForge

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Related Compounds

N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dihydroxybenzamide
CID 104894014
2,3-dimethyl-N-(5-methylpiperidin-3-yl)benzamide
CID 107585123
N-(azepan-4-yl)-2,3-dimethylbenzamide
CID 105060973
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,5-dimethylfuran-3-carboxamide
CID 43603808
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-hydroxy-3-methylbenzamide
CID 107675666
N-(azetidin-3-yl)-2-fluoro-3-methylbenzamide
CID 81477193
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-4-propan-2-ylbenzamide
CID 43603743
N-cyclopropyl-2-methylbenzamide;hydrochloride
CID 162767207
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(4-methylphenyl)acetamide
CID 43603845
N-(3-azabicyclo[3.1.0]hexan-6-yl)-2-hydroxy-3-methylbenzamide
CID 43594388
3-bromo-2-methyl-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 79688434
3-[(2-hydroxy-3-methylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 66032729

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dimethylbenzamide?
The IUPAC name of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dimethylbenzamide (CID 43603844) is N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dimethylbenzamide.
What is the SMILES notation for N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dimethylbenzamide?
The canonical SMILES for N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dimethylbenzamide is Cc1cccc(C(=O)NC2CC[C@H]3CNC[C@H]3C2)c1C.
What is the InChIKey of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dimethylbenzamide?
The InChIKey is UIODHYKYNGUWCV-SNTRVMSOSA-N. The full InChI is InChI=1S/C17H24N2O/c1-11-4-3-5-16(12(11)2)17(20)19-15-7-6-13-9-18-10-14(13)8-15/h3-5,13-15,18H,6-10H2,1-2H3,(H,19,20)/t13-,14+,15?/m0/s1.
What are the key properties of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dimethylbenzamide?
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dimethylbenzamide has a molecular weight of 272.39 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dimethylbenzamide is sourced from PubChem (CID 43603844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).