N-[4-(cyanomethyl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide

C19H21N3O3 — CID 84965874

IUPACN-[4-(cyanomethyl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
SMILESN#CCc1ccc(NC(=O)CCN2C(=O)C3CCCCC3C2=O)cc1
InChIInChI=1S/C19H21N3O3/c20-11-9-13-5-7-14(8-6-13)21-17(23)10-12-22-18(24)15-3-1-2-4-16(15)19(22)25/h5-8,15-16H,1-4,9-10,12H2,(H,21,23)
InChIKeyPVLBNRFQJJFUMT-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.26
Rot. Bonds5

About N-[4-(cyanomethyl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide

N-[4-(cyanomethyl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide (PubChem CID 84965874) has the molecular formula C19H21N3O3 and a molecular weight of 339.39 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
PubChem CID84965874
Molecular FormulaC19H21N3O3
Molecular Weight339.39 g/mol
Exact Mass339.16
IUPAC NameN-[4-(cyanomethyl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
SMILESN#CCc1ccc(NC(=O)CCN2C(=O)C3CCCCC3C2=O)cc1
InChIInChI=1S/C19H21N3O3/c20-11-9-13-5-7-14(8-6-13)21-17(23)10-12-22-18(24)15-3-1-2-4-16(15)19(22)25/h5-8,15-16H,1-4,9-10,12H2,(H,21,23)
InChIKeyPVLBNRFQJJFUMT-UHFFFAOYSA-N
XLogP2.26
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-acetamidophenyl)propanamide
CID 2583117
4-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]benzamide
CID 2710787
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-(azepan-1-yl)phenyl]propanamide
CID 9115899
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methylsulfonylphenyl)propanamide
CID 9111820
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dichlorophenyl)propanamide
CID 8759908
N-(3,5-difluorophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 51269851
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[4-(2,2,2-trifluoroethoxy)phenyl]propanamide
CID 134010367
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(9H-fluoren-2-yl)propanamide
CID 51553728
N-[4-(cyanomethyl)phenyl]-2-(3-cyclopentyl-2,4,5-trioxoimidazolidin-1-yl)acetamide
CID 8954797
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-acetamidophenyl)propanamide
CID 2666380
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-ethylphenyl)propanamide
CID 2591705
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]propanamide
CID 46456841

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide (CID 84965874) is N-[4-(cyanomethyl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide is N#CCc1ccc(NC(=O)CCN2C(=O)C3CCCCC3C2=O)cc1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
The InChIKey is PVLBNRFQJJFUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c20-11-9-13-5-7-14(8-6-13)21-17(23)10-12-22-18(24)15-3-1-2-4-16(15)19(22)25/h5-8,15-16H,1-4,9-10,12H2,(H,21,23).
What are the key properties of N-[4-(cyanomethyl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
N-[4-(cyanomethyl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide has a molecular weight of 339.39 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide is sourced from PubChem (CID 84965874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).