N-[(4-cyanophenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide

C19H21N3O3 — CID 134054810

IUPACN-[(4-cyanophenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide
SMILESCN(Cc1ccc(C#N)cc1)C(=O)CN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C19H21N3O3/c1-21(11-14-8-6-13(10-20)7-9-14)17(23)12-22-18(24)15-4-2-3-5-16(15)19(22)25/h6-9,15-16H,2-5,11-12H2,1H3
InChIKeyXJIFCBZBTCBPIW-UHFFFAOYSA-N
MW339.39 g/mol
LogP1.69
Rot. Bonds4

About N-[(4-cyanophenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide

N-[(4-cyanophenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide (PubChem CID 134054810) has the molecular formula C19H21N3O3 and a molecular weight of 339.39 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide
PubChem CID134054810
Molecular FormulaC19H21N3O3
Molecular Weight339.39 g/mol
Exact Mass339.16
IUPAC NameN-[(4-cyanophenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide
SMILESCN(Cc1ccc(C#N)cc1)C(=O)CN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C19H21N3O3/c1-21(11-14-8-6-13(10-20)7-9-14)17(23)12-22-18(24)15-4-2-3-5-16(15)19(22)25/h6-9,15-16H,2-5,11-12H2,1H3
InChIKeyXJIFCBZBTCBPIW-UHFFFAOYSA-N
XLogP1.69
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(difluoromethoxy)phenyl]methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide
CID 51140706
N-[(4-cyanophenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 134035362
4-[[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]benzonitrile
CID 51547071
2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
CID 92801693
N,N-dibenzyl-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 78764902
N-[(4-cyanophenyl)methyl]-N-methyl-2-piperazin-1-ylacetamide
CID 60940005
N-[(5-bromothiophen-2-yl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide
CID 55360497
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N,N-dimethylacetamide
CID 7335027
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N,N-dimethylacetamide
CID 3112661
N-[(4-cyanophenyl)methyl]-N-methyl-3-oxobutanamide
CID 54876621
N-[(4-cyanophenyl)methyl]-N-methylbutanamide
CID 60737799
N-cyclopropyl-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 78813598

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide (CID 134054810) is N-[(4-cyanophenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide is CN(Cc1ccc(C#N)cc1)C(=O)CN1C(=O)C2CCCCC2C1=O.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide?
The InChIKey is XJIFCBZBTCBPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-21(11-14-8-6-13(10-20)7-9-14)17(23)12-22-18(24)15-4-2-3-5-16(15)19(22)25/h6-9,15-16H,2-5,11-12H2,1H3.
What are the key properties of N-[(4-cyanophenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide?
N-[(4-cyanophenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide has a molecular weight of 339.39 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylacetamide is sourced from PubChem (CID 134054810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).