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

C23H29N3O2 — CID 123137184

IUPAC2-[4-(4-benzylpiperazin-1-yl)butyl]-3-hydroxy-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(O)N1CCCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H29N3O2/c27-22-20-10-4-5-11-21(20)23(28)26(22)13-7-6-12-24-14-16-25(17-15-24)18-19-8-2-1-3-9-19/h1-5,8-11,22,27H,6-7,12-18H2
InChIKeyXVSWIZRELWNTMY-UHFFFAOYSA-N
MW379.50 g/mol
LogP2.73
Rot. Bonds7

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

2-[4-(4-benzylpiperazin-1-yl)butyl]-3-hydroxy-3H-isoindol-1-one (PubChem CID 123137184) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 2-[4-(4-benzylpiperazin-1-yl)butyl]-3-hydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[4-(4-benzylpiperazin-1-yl)butyl]-3-hydroxy-3H-isoindol-1-one
PubChem CID123137184
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name2-[4-(4-benzylpiperazin-1-yl)butyl]-3-hydroxy-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(O)N1CCCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H29N3O2/c27-22-20-10-4-5-11-21(20)23(28)26(22)13-7-6-12-24-14-16-25(17-15-24)18-19-8-2-1-3-9-19/h1-5,8-11,22,27H,6-7,12-18H2
InChIKeyXVSWIZRELWNTMY-UHFFFAOYSA-N
XLogP2.73
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-chlorophenyl)propyl]-3-hydroxy-3H-isoindol-1-one
CID 129298800
(3S,4R)-N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 98248449
(3S,4R)-4-(4-benzylpiperazine-1-carbonyl)-2-(2-methoxyethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one
CID 93020463
2-[(4-ethylphenyl)methyl]-3-hydroxy-3H-isoindol-1-one
CID 143155464
3-[3-(4-benzylpiperazine-1-carbonyl)anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one
CID 42766321
1-[3-(4-benzylpiperazin-1-yl)propyl]indole-2,3-dione
CID 23363916
(E)-6-(1-hydroxy-3-oxo-1H-isoindol-2-yl)hex-2-enal
CID 171622818
(3R)-3-[4-(4-benzylpiperazine-1-carbonyl)anilino]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one
CID 98404370
3-hydroxy-2-(2-trimethylsilylethyl)-3H-isoindol-1-one
CID 10658286
5-(4-benzylpiperazin-1-yl)-1-phenylpentan-1-one
CID 59229808
(3R)-3-hydroxy-2-(2-pyrrolidin-1-ium-1-ylethyl)-3H-isoindol-1-one
CID 7315757
(13R,13aS)-13-(4-benzylpiperazine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 92655797

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzylpiperazin-1-yl)butyl]-3-hydroxy-3H-isoindol-1-one?
The IUPAC name of 2-[4-(4-benzylpiperazin-1-yl)butyl]-3-hydroxy-3H-isoindol-1-one (CID 123137184) is 2-[4-(4-benzylpiperazin-1-yl)butyl]-3-hydroxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[4-(4-benzylpiperazin-1-yl)butyl]-3-hydroxy-3H-isoindol-1-one?
The canonical SMILES for 2-[4-(4-benzylpiperazin-1-yl)butyl]-3-hydroxy-3H-isoindol-1-one is O=C1c2ccccc2C(O)N1CCCCN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[4-(4-benzylpiperazin-1-yl)butyl]-3-hydroxy-3H-isoindol-1-one?
The InChIKey is XVSWIZRELWNTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c27-22-20-10-4-5-11-21(20)23(28)26(22)13-7-6-12-24-14-16-25(17-15-24)18-19-8-2-1-3-9-19/h1-5,8-11,22,27H,6-7,12-18H2.
What are the key properties of 2-[4-(4-benzylpiperazin-1-yl)butyl]-3-hydroxy-3H-isoindol-1-one?
2-[4-(4-benzylpiperazin-1-yl)butyl]-3-hydroxy-3H-isoindol-1-one has a molecular weight of 379.50 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-benzylpiperazin-1-yl)butyl]-3-hydroxy-3H-isoindol-1-one is sourced from PubChem (CID 123137184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).