2-tert-butyl-5-[4-(2-phenylacetyl)piperazine-1-carbonyl]isoindole-1,3-dione

C25H27N3O4 — CID 108534722

IUPAC2-tert-butyl-5-[4-(2-phenylacetyl)piperazine-1-carbonyl]isoindole-1,3-dione
SMILESCC(C)(C)N1C(=O)c2ccc(C(=O)N3CCN(C(=O)Cc4ccccc4)CC3)cc2C1=O
InChIInChI=1S/C25H27N3O4/c1-25(2,3)28-23(31)19-10-9-18(16-20(19)24(28)32)22(30)27-13-11-26(12-14-27)21(29)15-17-7-5-4-6-8-17/h4-10,16H,11-15H2,1-3H3
InChIKeyFBDSIZFAYLJDPT-UHFFFAOYSA-N
MW433.51 g/mol
LogP2.61
Rot. Bonds3

About 2-tert-butyl-5-[4-(2-phenylacetyl)piperazine-1-carbonyl]isoindole-1,3-dione

2-tert-butyl-5-[4-(2-phenylacetyl)piperazine-1-carbonyl]isoindole-1,3-dione (PubChem CID 108534722) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-tert-butyl-5-[4-(2-phenylacetyl)piperazine-1-carbonyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-tert-butyl-5-[4-(2-phenylacetyl)piperazine-1-carbonyl]isoindole-1,3-dione
PubChem CID108534722
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name2-tert-butyl-5-[4-(2-phenylacetyl)piperazine-1-carbonyl]isoindole-1,3-dione
SMILESCC(C)(C)N1C(=O)c2ccc(C(=O)N3CCN(C(=O)Cc4ccccc4)CC3)cc2C1=O
InChIInChI=1S/C25H27N3O4/c1-25(2,3)28-23(31)19-10-9-18(16-20(19)24(28)32)22(30)27-13-11-26(12-14-27)21(29)15-17-7-5-4-6-8-17/h4-10,16H,11-15H2,1-3H3
InChIKeyFBDSIZFAYLJDPT-UHFFFAOYSA-N
XLogP2.61
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.61
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

2-tert-butyl-5-(4-propanoyl-1,4-diazepane-1-carbonyl)isoindole-1,3-dione
CID 108545909
2-tert-butyl-5-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 108545912
2-tert-butyl-5-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 108545919
2-tert-butyl-5-[4-(pyridine-2-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 108545916
1-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 108545580
2-tert-butyl-5-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 108545907
1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-phenylethanone
CID 650859
1-[4-(3-hydroxybenzoyl)piperazin-1-yl]-2-phenylethanone
CID 108534759
2-benzyl-5-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 46423524
N-[1-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)piperidin-4-yl]acetamide
CID 108564583
1-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]-2-phenylethanone
CID 108534758
1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-phenylethanone
CID 110364856

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[4-(2-phenylacetyl)piperazine-1-carbonyl]isoindole-1,3-dione?
The IUPAC name of 2-tert-butyl-5-[4-(2-phenylacetyl)piperazine-1-carbonyl]isoindole-1,3-dione (CID 108534722) is 2-tert-butyl-5-[4-(2-phenylacetyl)piperazine-1-carbonyl]isoindole-1,3-dione.
What is the SMILES notation for 2-tert-butyl-5-[4-(2-phenylacetyl)piperazine-1-carbonyl]isoindole-1,3-dione?
The canonical SMILES for 2-tert-butyl-5-[4-(2-phenylacetyl)piperazine-1-carbonyl]isoindole-1,3-dione is CC(C)(C)N1C(=O)c2ccc(C(=O)N3CCN(C(=O)Cc4ccccc4)CC3)cc2C1=O.
What is the InChIKey of 2-tert-butyl-5-[4-(2-phenylacetyl)piperazine-1-carbonyl]isoindole-1,3-dione?
The InChIKey is FBDSIZFAYLJDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-25(2,3)28-23(31)19-10-9-18(16-20(19)24(28)32)22(30)27-13-11-26(12-14-27)21(29)15-17-7-5-4-6-8-17/h4-10,16H,11-15H2,1-3H3.
What are the key properties of 2-tert-butyl-5-[4-(2-phenylacetyl)piperazine-1-carbonyl]isoindole-1,3-dione?
2-tert-butyl-5-[4-(2-phenylacetyl)piperazine-1-carbonyl]isoindole-1,3-dione has a molecular weight of 433.51 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[4-(2-phenylacetyl)piperazine-1-carbonyl]isoindole-1,3-dione is sourced from PubChem (CID 108534722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).