3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]benzamide

C18H21N3O4 — CID 42907943

IUPAC3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]benzamide
SMILESNC(=O)c1cccc(NC(=O)CCN2C(=O)C3CCCCC3C2=O)c1
InChIInChI=1S/C18H21N3O4/c19-16(23)11-4-3-5-12(10-11)20-15(22)8-9-21-17(24)13-6-1-2-7-14(13)18(21)25/h3-5,10,13-14H,1-2,6-9H2,(H2,19,23)(H,20,22)
InChIKeyHLONVBNJKSBWDP-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.29
Rot. Bonds5

About 3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]benzamide

3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]benzamide (PubChem CID 42907943) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]benzamide.

Molecular Properties

Compound Name3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]benzamide
PubChem CID42907943
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]benzamide
SMILESNC(=O)c1cccc(NC(=O)CCN2C(=O)C3CCCCC3C2=O)c1
InChIInChI=1S/C18H21N3O4/c19-16(23)11-4-3-5-12(10-11)20-15(22)8-9-21-17(24)13-6-1-2-7-14(13)18(21)25/h3-5,10,13-14H,1-2,6-9H2,(H2,19,23)(H,20,22)
InChIKeyHLONVBNJKSBWDP-UHFFFAOYSA-N
XLogP1.29
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-(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-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-methylsulfanylphenyl)propanamide
CID 2665766
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-methylsulfanylphenyl)propanamide
CID 2665765
4-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-methylbenzamide
CID 98366787
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide
CID 56508213
methyl 3-[2-[3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]phenyl]ethynyl]benzoate
CID 46548364
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-acetylphenyl)propanamide
CID 2679152
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(1,3,4-oxadiazol-2-yl)phenyl]propanamide
CID 51644587
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dichlorophenyl)propanamide
CID 8759908
N-[3-(cyclopropylsulfamoyl)phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 55477994

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]benzamide?
The IUPAC name of 3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]benzamide (CID 42907943) is 3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]benzamide.
What is the SMILES notation for 3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]benzamide?
The canonical SMILES for 3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]benzamide is NC(=O)c1cccc(NC(=O)CCN2C(=O)C3CCCCC3C2=O)c1.
What is the InChIKey of 3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]benzamide?
The InChIKey is HLONVBNJKSBWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c19-16(23)11-4-3-5-12(10-11)20-15(22)8-9-21-17(24)13-6-1-2-7-14(13)18(21)25/h3-5,10,13-14H,1-2,6-9H2,(H2,19,23)(H,20,22).
What are the key properties of 3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]benzamide?
3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]benzamide has a molecular weight of 343.38 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]benzamide is sourced from PubChem (CID 42907943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).