2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-isoindol-1-one;dihydrochloride

C22H29Cl2N3O — CID 42626219

IUPAC2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-isoindol-1-one;dihydrochloride
SMILESCl.Cl.O=C1c2ccccc2CN1CCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H27N3O.2ClH/c26-22-21-11-5-4-8-19(21)18-25(22)13-7-6-12-23-14-16-24(17-15-23)20-9-2-1-3-10-20;;/h1-5,8-11H,6-7,12-18H2;2*1H
InChIKeyOSLJLBWMZKDPRM-UHFFFAOYSA-N
MW422.40 g/mol
LogP4.09
Rot. Bonds6

About 2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-isoindol-1-one;dihydrochloride

2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-isoindol-1-one;dihydrochloride (PubChem CID 42626219) has the molecular formula C22H29Cl2N3O and a molecular weight of 422.40 g/mol. Its IUPAC name is 2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-isoindol-1-one;dihydrochloride.

Molecular Properties

Compound Name2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-isoindol-1-one;dihydrochloride
PubChem CID42626219
Molecular FormulaC22H29Cl2N3O
Molecular Weight422.40 g/mol
Exact Mass421.17
IUPAC Name2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-isoindol-1-one;dihydrochloride
SMILESCl.Cl.O=C1c2ccccc2CN1CCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H27N3O.2ClH/c26-22-21-11-5-4-8-19(21)18-25(22)13-7-6-12-23-14-16-24(17-15-23)20-9-2-1-3-10-20;;/h1-5,8-11H,6-7,12-18H2;2*1H
InChIKeyOSLJLBWMZKDPRM-UHFFFAOYSA-N
XLogP4.09
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 18870951
2-nonyl-3H-isoindol-1-one
CID 132543397
1-phenyl-3-[3-(4-phenylpiperazin-1-yl)propyl]imidazolidin-2-one;hydrochloride
CID 19102619
2-[4-[4-(1-benzylsulfonylindazol-3-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one
CID 139650098
2-(5-methylhexyl)-3H-isoindol-1-one
CID 142016970
3-[2-(4-phenylpiperazin-1-yl)ethyl]-2H-1,3-benzoxazin-4-one;dihydrochloride
CID 139612889
(2S)-2-hydroxy-4-(3-oxo-1H-isoindol-2-yl)butanoic acid
CID 57072169
2-[2-[2-[2-(3-oxo-1H-isoindol-2-yl)ethyl]-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindol-6-yl]ethyl]-3H-isoindol-1-one
CID 166071547
5-(3-oxo-1H-isoindol-2-yl)pentane-1-sulfonyl chloride
CID 135198294
2-(3-pyrrolidin-1-ylpropyl)-3,4-dihydroisoquinolin-1-one
CID 115773441
2-(2-aminoethyl)-3H-isoindol-1-one;hydrobromide
CID 75485475
1-benzyl-4-(4-phenylbutyl)piperazine;2-[4-(4-phenylpiperazin-1-yl)butyl]isoindole-1,3-dione
CID 67835959

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-isoindol-1-one;dihydrochloride?
The IUPAC name of 2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-isoindol-1-one;dihydrochloride (CID 42626219) is 2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-isoindol-1-one;dihydrochloride.
What is the SMILES notation for 2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-isoindol-1-one;dihydrochloride?
The canonical SMILES for 2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-isoindol-1-one;dihydrochloride is Cl.Cl.O=C1c2ccccc2CN1CCCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-isoindol-1-one;dihydrochloride?
The InChIKey is OSLJLBWMZKDPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O.2ClH/c26-22-21-11-5-4-8-19(21)18-25(22)13-7-6-12-23-14-16-24(17-15-23)20-9-2-1-3-10-20;;/h1-5,8-11H,6-7,12-18H2;2*1H.
What are the key properties of 2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-isoindol-1-one;dihydrochloride?
2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-isoindol-1-one;dihydrochloride has a molecular weight of 422.40 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-isoindol-1-one;dihydrochloride is sourced from PubChem (CID 42626219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).