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

C23H22ClN3O4 — CID 55677963

IUPAC4-chloro-N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]phenyl]benzamide
SMILESO=C(CN1C(=O)C2CCCCC2C1=O)Nc1ccccc1NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN3O4/c24-15-11-9-14(10-12-15)21(29)26-19-8-4-3-7-18(19)25-20(28)13-27-22(30)16-5-1-2-6-17(16)23(27)31/h3-4,7-12,16-17H,1-2,5-6,13H2,(H,25,28)(H,26,29)
InChIKeyTVBJBSLNXBFLHY-UHFFFAOYSA-N
MW439.90 g/mol
LogP3.71
Rot. Bonds5

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

4-chloro-N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]phenyl]benzamide (PubChem CID 55677963) has the molecular formula C23H22ClN3O4 and a molecular weight of 439.90 g/mol. Its IUPAC name is 4-chloro-N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]phenyl]benzamide
PubChem CID55677963
Molecular FormulaC23H22ClN3O4
Molecular Weight439.90 g/mol
Exact Mass439.13
IUPAC Name4-chloro-N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]phenyl]benzamide
SMILESO=C(CN1C(=O)C2CCCCC2C1=O)Nc1ccccc1NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN3O4/c24-15-11-9-14(10-12-15)21(29)26-19-8-4-3-7-18(19)25-20(28)13-27-22(30)16-5-1-2-6-17(16)23(27)31/h3-4,7-12,16-17H,1-2,5-6,13H2,(H,25,28)(H,26,29)
InChIKeyTVBJBSLNXBFLHY-UHFFFAOYSA-N
XLogP3.71
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 53.71
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

2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-chlorophenyl)acetamide
CID 2708226
N-(2,3-dichlorophenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 51140712
2-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]phenyl]acetic acid
CID 119218493
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-chloro-2-methylphenyl)acetamide
CID 2708221
N-(2-aminoethyl)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]benzamide;hydrochloride
CID 120603377
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 2654454
N-[2-(azepan-1-yl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 128925593
[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
2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-chlorophenyl)acetamide
CID 2708286
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 46644276
4-chloro-N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]phenyl]benzamide
CID 55677974
4-chloro-N-[2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]ethyl]benzamide
CID 55545972

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]phenyl]benzamide?
The IUPAC name of 4-chloro-N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]phenyl]benzamide (CID 55677963) is 4-chloro-N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]phenyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]phenyl]benzamide is O=C(CN1C(=O)C2CCCCC2C1=O)Nc1ccccc1NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]phenyl]benzamide?
The InChIKey is TVBJBSLNXBFLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O4/c24-15-11-9-14(10-12-15)21(29)26-19-8-4-3-7-18(19)25-20(28)13-27-22(30)16-5-1-2-6-17(16)23(27)31/h3-4,7-12,16-17H,1-2,5-6,13H2,(H,25,28)(H,26,29).
What are the key properties of 4-chloro-N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]phenyl]benzamide?
4-chloro-N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]phenyl]benzamide has a molecular weight of 439.90 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]phenyl]benzamide is sourced from PubChem (CID 55677963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).