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

C22H27N3O — CID 42625354

IUPAC2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1CCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H27N3O/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
InChIKeySEAGRPUHJMFFQR-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.24
Rot. Bonds6

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

2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-isoindol-1-one (PubChem CID 42625354) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is 2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-isoindol-1-one
PubChem CID42625354
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1CCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H27N3O/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
InChIKeySEAGRPUHJMFFQR-UHFFFAOYSA-N
XLogP3.24
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.24
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

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CID 94776
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CID 97035
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CID 10044685
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CID 344672
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CID 721309
CID 721309
CID 1219451
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CID 1894707
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CID 748674
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CID 223985
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CID 2057118
CID 2057118

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-isoindol-1-one?
The IUPAC name of 2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-isoindol-1-one (CID 42625354) is 2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-isoindol-1-one is O=C1c2ccccc2CN1CCCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-isoindol-1-one?
The InChIKey is SEAGRPUHJMFFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O/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.
What are the key properties of 2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-isoindol-1-one?
2-[4-(4-phenylpiperazin-1-yl)butyl]-3H-isoindol-1-one has a molecular weight of 349.48 g/mol, XLogP of 3.24, 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 is sourced from PubChem (CID 42625354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).