5-[4-(2-methylbenzoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione

C25H27N3O4 — CID 108534962

IUPAC5-[4-(2-methylbenzoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
SMILESCc1ccccc1C(=O)N1CCN(C(=O)c2ccc3c(c2)C(=O)N(CC(C)C)C3=O)CC1
InChIInChI=1S/C25H27N3O4/c1-16(2)15-28-24(31)20-9-8-18(14-21(20)25(28)32)22(29)26-10-12-27(13-11-26)23(30)19-7-5-4-6-17(19)3/h4-9,14,16H,10-13,15H2,1-3H3
InChIKeyPWPNTWHSVQCZAF-UHFFFAOYSA-N
MW433.51 g/mol
LogP2.85
Rot. Bonds4

About 5-[4-(2-methylbenzoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione

5-[4-(2-methylbenzoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione (PubChem CID 108534962) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 5-[4-(2-methylbenzoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-(2-methylbenzoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
PubChem CID108534962
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name5-[4-(2-methylbenzoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
SMILESCc1ccccc1C(=O)N1CCN(C(=O)c2ccc3c(c2)C(=O)N(CC(C)C)C3=O)CC1
InChIInChI=1S/C25H27N3O4/c1-16(2)15-28-24(31)20-9-8-18(14-21(20)25(28)32)22(29)26-10-12-27(13-11-26)23(30)19-7-5-4-6-17(19)3/h4-9,14,16H,10-13,15H2,1-3H3
InChIKeyPWPNTWHSVQCZAF-UHFFFAOYSA-N
XLogP2.85
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.85
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-acetylpiperazine-1-carbonyl)-2-(2-methylpropyl)isoindole-1,3-dione
CID 39349762
2-methyl-N-[1-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]benzamide
CID 108557655
N,N-dimethyl-4-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carboxamide
CID 108568252
5-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 108534968
5-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 108534951
5-[4-(3,3-dimethylbutanoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 108568248
5-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 108544331
2-(2-methylpropyl)-5-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 108545802
5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 108544705
butyl 4-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carboxylate
CID 108568251
5-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione
CID 108534422
N-[1-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]pyridine-4-carboxamide
CID 108556866

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-methylbenzoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione?
The IUPAC name of 5-[4-(2-methylbenzoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione (CID 108534962) is 5-[4-(2-methylbenzoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione.
What is the SMILES notation for 5-[4-(2-methylbenzoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione?
The canonical SMILES for 5-[4-(2-methylbenzoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione is Cc1ccccc1C(=O)N1CCN(C(=O)c2ccc3c(c2)C(=O)N(CC(C)C)C3=O)CC1.
What is the InChIKey of 5-[4-(2-methylbenzoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione?
The InChIKey is PWPNTWHSVQCZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-16(2)15-28-24(31)20-9-8-18(14-21(20)25(28)32)22(29)26-10-12-27(13-11-26)23(30)19-7-5-4-6-17(19)3/h4-9,14,16H,10-13,15H2,1-3H3.
What are the key properties of 5-[4-(2-methylbenzoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione?
5-[4-(2-methylbenzoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione has a molecular weight of 433.51 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-methylbenzoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione is sourced from PubChem (CID 108534962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).