6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]isoindol-1-one

C22H23Cl2N3O2 — CID 69164528

IUPAC6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]isoindol-1-one
SMILESO=C1N=Cc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21
InChIInChI=1S/C22H23Cl2N3O2/c23-19-4-3-5-20(21(19)24)27-11-9-26(10-12-27)8-1-2-13-29-17-7-6-16-15-25-22(28)18(16)14-17/h3-7,14-15H,1-2,8-13H2
InChIKeyRDHKSLFUXSEWBR-UHFFFAOYSA-N
MW432.35 g/mol
LogP4.55
Rot. Bonds7

About 6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]isoindol-1-one

6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]isoindol-1-one (PubChem CID 69164528) has the molecular formula C22H23Cl2N3O2 and a molecular weight of 432.35 g/mol. Its IUPAC name is 6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]isoindol-1-one.

Molecular Properties

Compound Name6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]isoindol-1-one
PubChem CID69164528
Molecular FormulaC22H23Cl2N3O2
Molecular Weight432.35 g/mol
Exact Mass431.12
IUPAC Name6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]isoindol-1-one
SMILESO=C1N=Cc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21
InChIInChI=1S/C22H23Cl2N3O2/c23-19-4-3-5-20(21(19)24)27-11-9-26(10-12-27)8-1-2-13-29-17-7-6-16-15-25-22(28)18(16)14-17/h3-7,14-15H,1-2,8-13H2
InChIKeyRDHKSLFUXSEWBR-UHFFFAOYSA-N
XLogP4.55
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[4-[4-(6,7-difluoronaphthalen-1-yl)piperazin-1-yl]butoxy]isoindol-1-one
CID 69164306
6-[4-[4-(3,4-dihydro-1H-isochromen-5-yl)piperazin-1-yl]butoxy]isoindol-1-one
CID 69163669
8-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one
CID 11951410
7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 11720026
7-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentoxy]-3,4-dihydro-1H-quinolin-2-one
CID 171647773
4-(aminomethyl)-7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-naphthalen-2-one
CID 147533941
acetic acid;7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 11577060
7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinoline-1-carboxamide
CID 66810500
7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;phenylphosphane
CID 174534037
5-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-1,3-benzothiazole
CID 56599143
5-[4-[4-(2-chlorophenyl)piperazin-1-yl]butoxy]-1,1a,3,7b-tetrahydrocyclopropa[c]quinolin-2-one
CID 167451868
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-methylidene-3,4-dihydroquinolin-1-yl]methanol
CID 149358997

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]isoindol-1-one?
The IUPAC name of 6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]isoindol-1-one (CID 69164528) is 6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]isoindol-1-one.
What is the SMILES notation for 6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]isoindol-1-one?
The canonical SMILES for 6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]isoindol-1-one is O=C1N=Cc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21.
What is the InChIKey of 6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]isoindol-1-one?
The InChIKey is RDHKSLFUXSEWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O2/c23-19-4-3-5-20(21(19)24)27-11-9-26(10-12-27)8-1-2-13-29-17-7-6-16-15-25-22(28)18(16)14-17/h3-7,14-15H,1-2,8-13H2.
What are the key properties of 6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]isoindol-1-one?
6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]isoindol-1-one has a molecular weight of 432.35 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]isoindol-1-one is sourced from PubChem (CID 69164528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).