2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione

C25H31N3O3 — CID 164621183

IUPAC2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione
SMILESCOc1cccc(N2CCN(CCCCCCN3C(=O)c4ccccc4C3=O)CC2)c1
InChIInChI=1S/C25H31N3O3/c1-31-21-10-8-9-20(19-21)27-17-15-26(16-18-27)13-6-2-3-7-14-28-24(29)22-11-4-5-12-23(22)25(28)30/h4-5,8-12,19H,2-3,6-7,13-18H2,1H3
InChIKeyZCCOYAFKWXCDAP-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.67
Rot. Bonds9

About 2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione

2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione (PubChem CID 164621183) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione
PubChem CID164621183
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione
SMILESCOc1cccc(N2CCN(CCCCCCN3C(=O)c4ccccc4C3=O)CC2)c1
InChIInChI=1S/C25H31N3O3/c1-31-21-10-8-9-20(19-21)27-17-15-26(16-18-27)13-6-2-3-7-14-28-24(29)22-11-4-5-12-23(22)25(28)30/h4-5,8-12,19H,2-3,6-7,13-18H2,1H3
InChIKeyZCCOYAFKWXCDAP-UHFFFAOYSA-N
XLogP3.67
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
CID 146444216
1-(6-chlorohexyl)-4-(3-methoxyphenyl)piperazine
CID 62229677
2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]isoindole-1,3-dione
CID 139959232
2-[8-(3-methoxyphenoxy)octyl]isoindole-1,3-dione
CID 90319094
1-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one
CID 155516282
2-[5-[4-(3-chlorophenyl)piperazin-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione
CID 12965902
2-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]butyl]isoindole-1,3-dione
CID 67551931
3-benzyl-1-[5-[4-(3-methoxyphenyl)piperazin-1-yl]pentyl]-5,5-dimethylimidazolidine-2,4-dione
CID 90654842
3-[4-[4-(3-methoxyphenyl)piperazin-1-yl]butyl]-1,3-dihydroindol-2-one;oxalic acid
CID 67041259
1-[3-(3-methoxyphenoxy)propyl]-4-phenylpiperazine
CID 3050368
6-[4-(3-methoxyphenyl)piperazin-1-yl]hexan-3-amine
CID 106799286
6-methyl-4-(4-phenylpiperazin-1-yl)-2-[4-(4-phenylpiperazin-1-yl)butyl]pyrrolo[3,4-c]pyridine-1,3-dione
CID 10098747

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione?
The IUPAC name of 2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione (CID 164621183) is 2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione?
The canonical SMILES for 2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione is COc1cccc(N2CCN(CCCCCCN3C(=O)c4ccccc4C3=O)CC2)c1.
What is the InChIKey of 2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione?
The InChIKey is ZCCOYAFKWXCDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-31-21-10-8-9-20(19-21)27-17-15-26(16-18-27)13-6-2-3-7-14-28-24(29)22-11-4-5-12-23(22)25(28)30/h4-5,8-12,19H,2-3,6-7,13-18H2,1H3.
What are the key properties of 2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione?
2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione has a molecular weight of 421.54 g/mol, XLogP of 3.67, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione is sourced from PubChem (CID 164621183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).