2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-3-hydroxy-3H-isoindol-1-one

C21H24ClN3O2 — CID 14476394

IUPAC2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-3-hydroxy-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(O)N1CCCN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H24ClN3O2/c22-16-6-8-17(9-7-16)24-14-12-23(13-15-24)10-3-11-25-20(26)18-4-1-2-5-19(18)21(25)27/h1-2,4-9,20,26H,3,10-15H2
InChIKeyJPZXATRIRCDVEQ-UHFFFAOYSA-N
MW385.90 g/mol
LogP3.00
Rot. Bonds5

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

2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-3-hydroxy-3H-isoindol-1-one (PubChem CID 14476394) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-3-hydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-3-hydroxy-3H-isoindol-1-one
PubChem CID14476394
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC Name2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-3-hydroxy-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(O)N1CCCN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H24ClN3O2/c22-16-6-8-17(9-7-16)24-14-12-23(13-15-24)10-3-11-25-20(26)18-4-1-2-5-19(18)21(25)27/h1-2,4-9,20,26H,3,10-15H2
InChIKeyJPZXATRIRCDVEQ-UHFFFAOYSA-N
XLogP3.00
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-3-hydroxy-3H-isoindol-1-one?
The IUPAC name of 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-3-hydroxy-3H-isoindol-1-one (CID 14476394) is 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-3-hydroxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-3-hydroxy-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-3-hydroxy-3H-isoindol-1-one is O=C1c2ccccc2C(O)N1CCCN1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-3-hydroxy-3H-isoindol-1-one?
The InChIKey is JPZXATRIRCDVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2/c22-16-6-8-17(9-7-16)24-14-12-23(13-15-24)10-3-11-25-20(26)18-4-1-2-5-19(18)21(25)27/h1-2,4-9,20,26H,3,10-15H2.
What are the key properties of 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-3-hydroxy-3H-isoindol-1-one?
2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-3-hydroxy-3H-isoindol-1-one has a molecular weight of 385.90 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-3-hydroxy-3H-isoindol-1-one is sourced from PubChem (CID 14476394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).