2-[[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione

C28H28ClN3O2 — CID 85469930

IUPAC2-[[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
SMILESCc1ccc(Cl)cc1N1CCN(CCc2ccc(CN3C(=O)c4ccccc4C3=O)cc2)CC1
InChIInChI=1S/C28H28ClN3O2/c1-20-6-11-23(29)18-26(20)31-16-14-30(15-17-31)13-12-21-7-9-22(10-8-21)19-32-27(33)24-4-2-3-5-25(24)28(32)34/h2-11,18H,12-17,19H2,1H3
InChIKeyKBTJLOFDXLWJAS-UHFFFAOYSA-N
MW474.00 g/mol
LogP4.81
Rot. Bonds6

About 2-[[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione

2-[[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 85469930) has the molecular formula C28H28ClN3O2 and a molecular weight of 474.00 g/mol. Its IUPAC name is 2-[[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
PubChem CID85469930
Molecular FormulaC28H28ClN3O2
Molecular Weight474.00 g/mol
Exact Mass473.19
IUPAC Name2-[[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
SMILESCc1ccc(Cl)cc1N1CCN(CCc2ccc(CN3C(=O)c4ccccc4C3=O)cc2)CC1
InChIInChI=1S/C28H28ClN3O2/c1-20-6-11-23(29)18-26(20)31-16-14-30(15-17-31)13-12-21-7-9-22(10-8-21)19-32-27(33)24-4-2-3-5-25(24)28(32)34/h2-11,18H,12-17,19H2,1H3
InChIKeyKBTJLOFDXLWJAS-UHFFFAOYSA-N
XLogP4.81
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.00
LogP ≤ 54.81
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

[4-(3-Chlorophenyl)piperazin-1-yl](3,4-dimethylphenyl)methanone
CID 788974
1-(3-Chlorophenyl)-4-(4-methylbenzoyl)piperazine
CID 749123
2-[4-(4-phenylpiperazin-1-yl)butyl]-2,3-dihydro-1H-isoindole-1,3-dione
CID 600461
2-Pyrrol4-[4-(2-chloro-phenyl)-piperazin-1-yl]-butylmorpho-isoindole-1,3-dione
CID 6425322
2-[2-(4-Phenylpiperazin-1-yl)ethyl]isoindole-1,3-dione
CID 8597984
2-[4-(4-Naphthalen-1-yl-piperazin-1-yl)-butyl]-isoindole-1,3-dione
CID 14162477
2-[6-(4-Phenylpiperazin-1-yl)hexyl]isoindole-1,3-dione
CID 164610562
5-[(4-benzylpiperazin-1-yl)carbonyl]-2-(4-methylphenyl)-1H-isoindole-1,3(2H)-dione
CID 1263068
1-(1-acetyl-2,3-dihydro-1H-indol-5-yl)-2-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 5309628
3-[4-(4-Chloro-benzyl)-piperazin-1-yl]-1,3-dimethyl-1,3-dihydro-indol-2-one
CID 9799491
3-[4-(4-Chloro-benzyl)-piperazin-1-yl]-1,3-diethyl-1,3-dihydro-indol-2-one
CID 9887092
2-(4-(4-(2,3-Dichlorophenyl)piperazin-1-yl)butyl)isoindoline-1,3-dione
CID 11812065

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione (CID 85469930) is 2-[[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione is Cc1ccc(Cl)cc1N1CCN(CCc2ccc(CN3C(=O)c4ccccc4C3=O)cc2)CC1.
What is the InChIKey of 2-[[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione?
The InChIKey is KBTJLOFDXLWJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O2/c1-20-6-11-23(29)18-26(20)31-16-14-30(15-17-31)13-12-21-7-9-22(10-8-21)19-32-27(33)24-4-2-3-5-25(24)28(32)34/h2-11,18H,12-17,19H2,1H3.
What are the key properties of 2-[[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione?
2-[[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 474.00 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 85469930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).