N-(3-chlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide

C17H17ClN2O3 — CID 6463205

IUPACN-(3-chlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
SMILESO=C(CCN1C(=O)C2CC=CCC2C1=O)Nc1cccc(Cl)c1
InChIInChI=1S/C17H17ClN2O3/c18-11-4-3-5-12(10-11)19-15(21)8-9-20-16(22)13-6-1-2-7-14(13)17(20)23/h1-5,10,13-14H,6-9H2,(H,19,21)
InChIKeyZCHKIKDVZGZQFH-UHFFFAOYSA-N
MW332.79 g/mol
LogP2.62
Rot. Bonds4

About N-(3-chlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide

N-(3-chlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide (PubChem CID 6463205) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
PubChem CID6463205
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC NameN-(3-chlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
SMILESO=C(CCN1C(=O)C2CC=CCC2C1=O)Nc1cccc(Cl)c1
InChIInChI=1S/C17H17ClN2O3/c18-11-4-3-5-12(10-11)19-15(21)8-9-20-16(22)13-6-1-2-7-14(13)17(20)23/h1-5,10,13-14H,6-9H2,(H,19,21)
InChIKeyZCHKIKDVZGZQFH-UHFFFAOYSA-N
XLogP2.62
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-[(3-chlorophenyl)sulfamoyl]phenyl]propanamide
CID 51515518
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-chlorophenyl)acetamide
CID 7733866
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-fluorophenyl)propanamide
CID 7900172
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)propanamide
CID 8815654
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-acetylphenyl)propanamide
CID 2679152
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dichlorophenyl)propanamide
CID 8815690
3-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-cyclopropylbenzamide
CID 26004051
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 11899160
N-(3-chlorophenyl)-3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanamide
CID 3603188
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)propanamide
CID 7926043
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dimethylphenyl)propanamide
CID 8815572
4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methoxyphenyl)butanamide
CID 6462021

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide?
The IUPAC name of N-(3-chlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide (CID 6463205) is N-(3-chlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide.
What is the SMILES notation for N-(3-chlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide?
The canonical SMILES for N-(3-chlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide is O=C(CCN1C(=O)C2CC=CCC2C1=O)Nc1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide?
The InChIKey is ZCHKIKDVZGZQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c18-11-4-3-5-12(10-11)19-15(21)8-9-20-16(22)13-6-1-2-7-14(13)17(20)23/h1-5,10,13-14H,6-9H2,(H,19,21).
What are the key properties of N-(3-chlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide?
N-(3-chlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide has a molecular weight of 332.79 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide is sourced from PubChem (CID 6463205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).