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

C17H24N2O — CID 43603845

IUPACN-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(4-methylphenyl)acetamide
SMILESCc1ccc(CC(=O)NC2CC[C@H]3CNC[C@H]3C2)cc1
InChIInChI=1S/C17H24N2O/c1-12-2-4-13(5-3-12)8-17(20)19-16-7-6-14-10-18-11-15(14)9-16/h2-5,14-16,18H,6-11H2,1H3,(H,19,20)/t14-,15+,16?/m0/s1
InChIKeyCSQIRIPPYXDRDY-QMRHZFGWSA-N
MW272.39 g/mol
LogP2.04
Rot. Bonds3

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

N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(4-methylphenyl)acetamide (PubChem CID 43603845) 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-(4-methylphenyl)acetamide.

Molecular Properties

Compound NameN-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(4-methylphenyl)acetamide
PubChem CID43603845
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-(4-methylphenyl)acetamide
SMILESCc1ccc(CC(=O)NC2CC[C@H]3CNC[C@H]3C2)cc1
InChIInChI=1S/C17H24N2O/c1-12-2-4-13(5-3-12)8-17(20)19-16-7-6-14-10-18-11-15(14)9-16/h2-5,14-16,18H,6-11H2,1H3,(H,19,20)/t14-,15+,16?/m0/s1
InChIKeyCSQIRIPPYXDRDY-QMRHZFGWSA-N
XLogP2.04
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-methylphenyl)-N-pyrrolidin-3-ylacetamide
CID 43603662
2-(4-methylphenyl)-N-[(3R)-piperidin-3-yl]acetamide
CID 113436646
N-(3-aminocyclobutyl)-2-(4-methylphenyl)acetamide
CID 43594870
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-methylpentanamide
CID 104982241
2-(4-methylphenyl)-N-(oxan-4-yl)acetamide
CID 110726863
N-[2-(cyclopentylamino)-2-oxoethyl]-2-(4-methylphenyl)acetamide
CID 112990904
N-[2-(cyclopropylamino)ethyl]-2-(4-methylphenyl)acetamide
CID 55100633
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dimethylbenzamide
CID 43603844
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-methylcyclopropane-1-carboxamide
CID 43603815
2-(4-methylphenyl)-N-(piperidin-4-ylmethyl)acetamide
CID 43152403
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,3-dihydroxybenzamide
CID 104894014
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2,5-dimethylfuran-3-carboxamide
CID 43603808

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-(4-methylphenyl)acetamide?
The IUPAC name of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(4-methylphenyl)acetamide (CID 43603845) is N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(4-methylphenyl)acetamide.
What is the SMILES notation for N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(4-methylphenyl)acetamide?
The canonical SMILES for N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(4-methylphenyl)acetamide is Cc1ccc(CC(=O)NC2CC[C@H]3CNC[C@H]3C2)cc1.
What is the InChIKey of N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(4-methylphenyl)acetamide?
The InChIKey is CSQIRIPPYXDRDY-QMRHZFGWSA-N. The full InChI is InChI=1S/C17H24N2O/c1-12-2-4-13(5-3-12)8-17(20)19-16-7-6-14-10-18-11-15(14)9-16/h2-5,14-16,18H,6-11H2,1H3,(H,19,20)/t14-,15+,16?/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-(4-methylphenyl)acetamide?
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(4-methylphenyl)acetamide has a molecular weight of 272.39 g/mol, XLogP of 2.04, 3 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-(4-methylphenyl)acetamide is sourced from PubChem (CID 43603845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).