2-[6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione

C25H28ClN3O3 — CID 19325444

IUPAC2-[6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
SMILESO=C(CCCCCN1C(=O)c2ccccc2C1=O)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H28ClN3O3/c26-20-11-9-19(10-12-20)18-27-14-16-28(17-15-27)23(30)8-2-1-5-13-29-24(31)21-6-3-4-7-22(21)25(29)32/h3-4,6-7,9-12H,1-2,5,8,13-18H2
InChIKeyFVIGISHGXUYRAY-UHFFFAOYSA-N
MW453.97 g/mol
LogP3.84
Rot. Bonds8

About 2-[6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione

2-[6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione (PubChem CID 19325444) has the molecular formula C25H28ClN3O3 and a molecular weight of 453.97 g/mol. Its IUPAC name is 2-[6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
PubChem CID19325444
Molecular FormulaC25H28ClN3O3
Molecular Weight453.97 g/mol
Exact Mass453.18
IUPAC Name2-[6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
SMILESO=C(CCCCCN1C(=O)c2ccccc2C1=O)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H28ClN3O3/c26-20-11-9-19(10-12-20)18-27-14-16-28(17-15-27)23(30)8-2-1-5-13-29-24(31)21-6-3-4-7-22(21)25(29)32/h3-4,6-7,9-12H,1-2,5,8,13-18H2
InChIKeyFVIGISHGXUYRAY-UHFFFAOYSA-N
XLogP3.84
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 53.84
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-[11-(4-benzylpiperazin-1-yl)-11-oxoundecyl]isoindole-1,3-dione
CID 3365710
2-[9-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]nonyl]isoindole-1,3-dione
CID 127053246
2-[6-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
CID 19329359
2-[3-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 108568446
2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 9390005
2-[6-[4-(furan-2-ylmethyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
CID 19572432
2-[4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 55488822
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-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 10046381
2-[3-[4-(4-chlorobutanoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 108568447
2-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108534445

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione?
The IUPAC name of 2-[6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione (CID 19325444) is 2-[6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione?
The canonical SMILES for 2-[6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione is O=C(CCCCCN1C(=O)c2ccccc2C1=O)N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione?
The InChIKey is FVIGISHGXUYRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O3/c26-20-11-9-19(10-12-20)18-27-14-16-28(17-15-27)23(30)8-2-1-5-13-29-24(31)21-6-3-4-7-22(21)25(29)32/h3-4,6-7,9-12H,1-2,5,8,13-18H2.
What are the key properties of 2-[6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione?
2-[6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione has a molecular weight of 453.97 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione is sourced from PubChem (CID 19325444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).