3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-2-methyl-3H-isoindol-1-one

C21H24ClN3O — CID 15888352

IUPAC3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-2-methyl-3H-isoindol-1-one
SMILESCN1C(=O)c2ccccc2C1CCN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H24ClN3O/c1-23-20(18-4-2-3-5-19(18)21(23)26)10-11-24-12-14-25(15-13-24)17-8-6-16(22)7-9-17/h2-9,20H,10-15H2,1H3
InChIKeyXWNSNFBCWKDIED-UHFFFAOYSA-N
MW369.90 g/mol
LogP3.68
Rot. Bonds4

About 3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-2-methyl-3H-isoindol-1-one

3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-2-methyl-3H-isoindol-1-one (PubChem CID 15888352) has the molecular formula C21H24ClN3O and a molecular weight of 369.90 g/mol. Its IUPAC name is 3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-2-methyl-3H-isoindol-1-one
PubChem CID15888352
Molecular FormulaC21H24ClN3O
Molecular Weight369.90 g/mol
Exact Mass369.16
IUPAC Name3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-2-methyl-3H-isoindol-1-one
SMILESCN1C(=O)c2ccccc2C1CCN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H24ClN3O/c1-23-20(18-4-2-3-5-19(18)21(23)26)10-11-24-12-14-25(15-13-24)17-8-6-16(22)7-9-17/h2-9,20H,10-15H2,1H3
InChIKeyXWNSNFBCWKDIED-UHFFFAOYSA-N
XLogP3.68
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.90
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-2-methyl-3H-isoindol-1-one?
The IUPAC name of 3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-2-methyl-3H-isoindol-1-one (CID 15888352) is 3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-2-methyl-3H-isoindol-1-one is CN1C(=O)c2ccccc2C1CCN1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-2-methyl-3H-isoindol-1-one?
The InChIKey is XWNSNFBCWKDIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O/c1-23-20(18-4-2-3-5-19(18)21(23)26)10-11-24-12-14-25(15-13-24)17-8-6-16(22)7-9-17/h2-9,20H,10-15H2,1H3.
What are the key properties of 3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-2-methyl-3H-isoindol-1-one?
3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-2-methyl-3H-isoindol-1-one has a molecular weight of 369.90 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 15888352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).