5-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione

C23H22ClN3O4 — CID 108534422

IUPAC5-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione
SMILESCC(C)N1C(=O)c2ccc(C(=O)N3CCN(C(=O)c4ccccc4Cl)CC3)cc2C1=O
InChIInChI=1S/C23H22ClN3O4/c1-14(2)27-22(30)16-8-7-15(13-18(16)23(27)31)20(28)25-9-11-26(12-10-25)21(29)17-5-3-4-6-19(17)24/h3-8,13-14H,9-12H2,1-2H3
InChIKeyGQMGTQIGEOYOPU-UHFFFAOYSA-N
MW439.90 g/mol
LogP2.94
Rot. Bonds3

About 5-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione

5-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione (PubChem CID 108534422) has the molecular formula C23H22ClN3O4 and a molecular weight of 439.90 g/mol. Its IUPAC name is 5-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione
PubChem CID108534422
Molecular FormulaC23H22ClN3O4
Molecular Weight439.90 g/mol
Exact Mass439.13
IUPAC Name5-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione
SMILESCC(C)N1C(=O)c2ccc(C(=O)N3CCN(C(=O)c4ccccc4Cl)CC3)cc2C1=O
InChIInChI=1S/C23H22ClN3O4/c1-14(2)27-22(30)16-8-7-15(13-18(16)23(27)31)20(28)25-9-11-26(12-10-25)21(29)17-5-3-4-6-19(17)24/h3-8,13-14H,9-12H2,1-2H3
InChIKeyGQMGTQIGEOYOPU-UHFFFAOYSA-N
XLogP2.94
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione
CID 108533723
5-[4-(4-methylbenzoyl)-1,4-diazepane-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione
CID 108543989
3-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazin-1-yl]-3-oxopropanenitrile
CID 108533025
2-methylpropyl 4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carboxylate
CID 108568215
ethyl 4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazin-1-yl]-4-oxobutanoate
CID 108568210
[4-(2-chlorobenzoyl)piperazin-1-yl]-(3,4-dichlorophenyl)methanone
CID 39711919
2-[4-(2,3-dichlorobenzoyl)piperazine-1-carbonyl]fluoren-9-one
CID 55800240
5-[4-(2-methylbenzoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 108534962
2-propan-2-yl-5-[4-(pyrazine-2-carbonyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 108534932
2,2-dichloro-N-[1-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperidin-4-yl]acetamide
CID 108564460
[4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carbonyl]phenyl] ethyl carbonate
CID 108929534
4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]benzoic acid
CID 2050566

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione?
The IUPAC name of 5-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione (CID 108534422) is 5-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione.
What is the SMILES notation for 5-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione?
The canonical SMILES for 5-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione is CC(C)N1C(=O)c2ccc(C(=O)N3CCN(C(=O)c4ccccc4Cl)CC3)cc2C1=O.
What is the InChIKey of 5-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione?
The InChIKey is GQMGTQIGEOYOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O4/c1-14(2)27-22(30)16-8-7-15(13-18(16)23(27)31)20(28)25-9-11-26(12-10-25)21(29)17-5-3-4-6-19(17)24/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of 5-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione?
5-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione has a molecular weight of 439.90 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione is sourced from PubChem (CID 108534422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).