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

C20H24ClN3O4 — CID 55545972

IUPAC4-chloro-N-[2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]ethyl]benzamide
SMILESO=C(CCN1C(=O)C2CCCCC2C1=O)NCCNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H24ClN3O4/c21-14-7-5-13(6-8-14)18(26)23-11-10-22-17(25)9-12-24-19(27)15-3-1-2-4-16(15)20(24)28/h5-8,15-16H,1-4,9-12H2,(H,22,25)(H,23,26)
InChIKeyWFKATKJYJRYWSU-UHFFFAOYSA-N
MW405.88 g/mol
LogP1.75
Rot. Bonds7

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

4-chloro-N-[2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]ethyl]benzamide (PubChem CID 55545972) has the molecular formula C20H24ClN3O4 and a molecular weight of 405.88 g/mol. Its IUPAC name is 4-chloro-N-[2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]ethyl]benzamide
PubChem CID55545972
Molecular FormulaC20H24ClN3O4
Molecular Weight405.88 g/mol
Exact Mass405.15
IUPAC Name4-chloro-N-[2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]ethyl]benzamide
SMILESO=C(CCN1C(=O)C2CCCCC2C1=O)NCCNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H24ClN3O4/c21-14-7-5-13(6-8-14)18(26)23-11-10-22-17(25)9-12-24-19(27)15-3-1-2-4-16(15)20(24)28/h5-8,15-16H,1-4,9-12H2,(H,22,25)(H,23,26)
InChIKeyWFKATKJYJRYWSU-UHFFFAOYSA-N
XLogP1.75
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]propanamide
CID 8751728
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 51652302
N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 55548401
N-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-chlorobenzamide
CID 27904607
4-chloro-N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]phenyl]benzamide
CID 55677963
4-chloro-N-[3-(cyclopentylamino)-3-oxopropyl]benzamide
CID 9215115
4-chloro-N-[2-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]ethyl]benzamide
CID 55546203
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 2710099
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 51516520
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 2710098
[2-(4-chloroanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635506
4-chloro-N-[3-(cyclohexylamino)-3-oxopropyl]benzamide
CID 4822526

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]ethyl]benzamide?
The IUPAC name of 4-chloro-N-[2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]ethyl]benzamide (CID 55545972) is 4-chloro-N-[2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]ethyl]benzamide is O=C(CCN1C(=O)C2CCCCC2C1=O)NCCNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]ethyl]benzamide?
The InChIKey is WFKATKJYJRYWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O4/c21-14-7-5-13(6-8-14)18(26)23-11-10-22-17(25)9-12-24-19(27)15-3-1-2-4-16(15)20(24)28/h5-8,15-16H,1-4,9-12H2,(H,22,25)(H,23,26).
What are the key properties of 4-chloro-N-[2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]ethyl]benzamide?
4-chloro-N-[2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]ethyl]benzamide has a molecular weight of 405.88 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]ethyl]benzamide is sourced from PubChem (CID 55545972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).