4-[4-(1-phenylethyl)piperazin-1-yl]-2,3-dihydroisoindol-1-one

C20H23N3O — CID 91562697

IUPAC4-[4-(1-phenylethyl)piperazin-1-yl]-2,3-dihydroisoindol-1-one
SMILESCC(c1ccccc1)N1CCN(c2cccc3c2CNC3=O)CC1
InChIInChI=1S/C20H23N3O/c1-15(16-6-3-2-4-7-16)22-10-12-23(13-11-22)19-9-5-8-17-18(19)14-21-20(17)24/h2-9,15H,10-14H2,1H3,(H,21,24)
InChIKeyBSJOKFUPWWIRFQ-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.81
Rot. Bonds3

About 4-[4-(1-phenylethyl)piperazin-1-yl]-2,3-dihydroisoindol-1-one

4-[4-(1-phenylethyl)piperazin-1-yl]-2,3-dihydroisoindol-1-one (PubChem CID 91562697) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-[4-(1-phenylethyl)piperazin-1-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name4-[4-(1-phenylethyl)piperazin-1-yl]-2,3-dihydroisoindol-1-one
PubChem CID91562697
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name4-[4-(1-phenylethyl)piperazin-1-yl]-2,3-dihydroisoindol-1-one
SMILESCC(c1ccccc1)N1CCN(c2cccc3c2CNC3=O)CC1
InChIInChI=1S/C20H23N3O/c1-15(16-6-3-2-4-7-16)22-10-12-23(13-11-22)19-9-5-8-17-18(19)14-21-20(17)24/h2-9,15H,10-14H2,1H3,(H,21,24)
InChIKeyBSJOKFUPWWIRFQ-UHFFFAOYSA-N
XLogP2.81
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-phenylethyl)piperazin-1-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 4-[4-(1-phenylethyl)piperazin-1-yl]-2,3-dihydroisoindol-1-one (CID 91562697) is 4-[4-(1-phenylethyl)piperazin-1-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 4-[4-(1-phenylethyl)piperazin-1-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 4-[4-(1-phenylethyl)piperazin-1-yl]-2,3-dihydroisoindol-1-one is CC(c1ccccc1)N1CCN(c2cccc3c2CNC3=O)CC1.
What is the InChIKey of 4-[4-(1-phenylethyl)piperazin-1-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is BSJOKFUPWWIRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c1-15(16-6-3-2-4-7-16)22-10-12-23(13-11-22)19-9-5-8-17-18(19)14-21-20(17)24/h2-9,15H,10-14H2,1H3,(H,21,24).
What are the key properties of 4-[4-(1-phenylethyl)piperazin-1-yl]-2,3-dihydroisoindol-1-one?
4-[4-(1-phenylethyl)piperazin-1-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 321.42 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-phenylethyl)piperazin-1-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 91562697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).