2-[11-(4-benzylpiperazin-1-yl)-11-oxoundecyl]isoindole-1,3-dione

C30H39N3O3 — CID 3365710

IUPAC2-[11-(4-benzylpiperazin-1-yl)-11-oxoundecyl]isoindole-1,3-dione
SMILESO=C(CCCCCCCCCCN1C(=O)c2ccccc2C1=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H39N3O3/c34-28(32-22-20-31(21-23-32)24-25-14-8-7-9-15-25)18-10-5-3-1-2-4-6-13-19-33-29(35)26-16-11-12-17-27(26)30(33)36/h7-9,11-12,14-17H,1-6,10,13,18-24H2
InChIKeyVEGQOZITXZLFFH-UHFFFAOYSA-N
MW489.66 g/mol
LogP5.14
Rot. Bonds13

About 2-[11-(4-benzylpiperazin-1-yl)-11-oxoundecyl]isoindole-1,3-dione

2-[11-(4-benzylpiperazin-1-yl)-11-oxoundecyl]isoindole-1,3-dione (PubChem CID 3365710) has the molecular formula C30H39N3O3 and a molecular weight of 489.66 g/mol. Its IUPAC name is 2-[11-(4-benzylpiperazin-1-yl)-11-oxoundecyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[11-(4-benzylpiperazin-1-yl)-11-oxoundecyl]isoindole-1,3-dione
PubChem CID3365710
Molecular FormulaC30H39N3O3
Molecular Weight489.66 g/mol
Exact Mass489.30
IUPAC Name2-[11-(4-benzylpiperazin-1-yl)-11-oxoundecyl]isoindole-1,3-dione
SMILESO=C(CCCCCCCCCCN1C(=O)c2ccccc2C1=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H39N3O3/c34-28(32-22-20-31(21-23-32)24-25-14-8-7-9-15-25)18-10-5-3-1-2-4-6-13-19-33-29(35)26-16-11-12-17-27(26)30(33)36/h7-9,11-12,14-17H,1-6,10,13,18-24H2
InChIKeyVEGQOZITXZLFFH-UHFFFAOYSA-N
XLogP5.14
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
CID 19325444
2-[6-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
CID 19572432
2-[6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
CID 19329359
2-[4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 8641971
2-(6-morpholin-4-yl-6-oxohexyl)isoindole-1,3-dione
CID 3620620
2-[3-[4-(4-chlorobutanoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 108568447
2-(4-oxo-4-piperidin-1-ylbutyl)isoindole-1,3-dione
CID 802386
2-[9-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]nonyl]isoindole-1,3-dione
CID 127053246
2-[4-(4-benzylpiperazin-4-ium-1-yl)-4-oxobutyl]isoindole-1,3-dione chloride
CID 44657834
2-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108534445
2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108536789
(3aS,7aS)-2-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 8713466

Frequently Asked Questions

What is the IUPAC name of 2-[11-(4-benzylpiperazin-1-yl)-11-oxoundecyl]isoindole-1,3-dione?
The IUPAC name of 2-[11-(4-benzylpiperazin-1-yl)-11-oxoundecyl]isoindole-1,3-dione (CID 3365710) is 2-[11-(4-benzylpiperazin-1-yl)-11-oxoundecyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[11-(4-benzylpiperazin-1-yl)-11-oxoundecyl]isoindole-1,3-dione?
The canonical SMILES for 2-[11-(4-benzylpiperazin-1-yl)-11-oxoundecyl]isoindole-1,3-dione is O=C(CCCCCCCCCCN1C(=O)c2ccccc2C1=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[11-(4-benzylpiperazin-1-yl)-11-oxoundecyl]isoindole-1,3-dione?
The InChIKey is VEGQOZITXZLFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O3/c34-28(32-22-20-31(21-23-32)24-25-14-8-7-9-15-25)18-10-5-3-1-2-4-6-13-19-33-29(35)26-16-11-12-17-27(26)30(33)36/h7-9,11-12,14-17H,1-6,10,13,18-24H2.
What are the key properties of 2-[11-(4-benzylpiperazin-1-yl)-11-oxoundecyl]isoindole-1,3-dione?
2-[11-(4-benzylpiperazin-1-yl)-11-oxoundecyl]isoindole-1,3-dione has a molecular weight of 489.66 g/mol, XLogP of 5.14, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-(4-benzylpiperazin-1-yl)-11-oxoundecyl]isoindole-1,3-dione is sourced from PubChem (CID 3365710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).