2-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]isoindole-1,3-dione

C27H25N3O3 — CID 168517457

IUPAC2-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]isoindole-1,3-dione
SMILESCCc1ccc(C(=O)N2CCN(c3ccc(N4C(=O)c5ccccc5C4=O)cc3)CC2)cc1
InChIInChI=1S/C27H25N3O3/c1-2-19-7-9-20(10-8-19)25(31)29-17-15-28(16-18-29)21-11-13-22(14-12-21)30-26(32)23-5-3-4-6-24(23)27(30)33/h3-14H,2,15-18H2,1H3
InChIKeyOSZVLZWMIDNLEJ-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.01
Rot. Bonds4

About 2-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]isoindole-1,3-dione

2-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]isoindole-1,3-dione (PubChem CID 168517457) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 2-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]isoindole-1,3-dione
PubChem CID168517457
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name2-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]isoindole-1,3-dione
SMILESCCc1ccc(C(=O)N2CCN(c3ccc(N4C(=O)c5ccccc5C4=O)cc3)CC2)cc1
InChIInChI=1S/C27H25N3O3/c1-2-19-7-9-20(10-8-19)25(31)29-17-15-28(16-18-29)21-11-13-22(14-12-21)30-26(32)23-5-3-4-6-24(23)27(30)33/h3-14H,2,15-18H2,1H3
InChIKeyOSZVLZWMIDNLEJ-UHFFFAOYSA-N
XLogP4.01
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-acetylpiperazin-1-yl)phenyl]isoindole-1,3-dione
CID 168518953
[4-(4-ethylphenyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 113075921
2-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 46593384
4-(1,3-dioxoisoindol-2-yl)-N-(4-ethylphenyl)benzamide
CID 1188829
[2-(4-ethylphenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 1332079
4-[4-(4-benzylphenyl)piperazine-1-carbonyl]benzoic acid
CID 2051572
N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-2-iodobenzamide
CID 17358702
1-(4-ethylphenyl)-3-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]urea
CID 1056891
2-[4-[4-(4-methylquinolin-2-yl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione
CID 108765052
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate
CID 168516136
N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide
CID 17050565
2-[4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione
CID 108759639

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]isoindole-1,3-dione (CID 168517457) is 2-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]isoindole-1,3-dione is CCc1ccc(C(=O)N2CCN(c3ccc(N4C(=O)c5ccccc5C4=O)cc3)CC2)cc1.
What is the InChIKey of 2-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]isoindole-1,3-dione?
The InChIKey is OSZVLZWMIDNLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-2-19-7-9-20(10-8-19)25(31)29-17-15-28(16-18-29)21-11-13-22(14-12-21)30-26(32)23-5-3-4-6-24(23)27(30)33/h3-14H,2,15-18H2,1H3.
What are the key properties of 2-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]isoindole-1,3-dione?
2-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]isoindole-1,3-dione has a molecular weight of 439.52 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 168517457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).