[4-(4-benzylpiperidin-1-yl)piperazin-1-yl] 3-oxo-2-piperidin-4-ylbutanoate

C25H38N4O3 — CID 67598608

IUPAC[4-(4-benzylpiperidin-1-yl)piperazin-1-yl] 3-oxo-2-piperidin-4-ylbutanoate
SMILESCC(=O)C(C(=O)ON1CCN(N2CCC(Cc3ccccc3)CC2)CC1)C1CCNCC1
InChIInChI=1S/C25H38N4O3/c1-20(30)24(23-7-11-26-12-8-23)25(31)32-29-17-15-28(16-18-29)27-13-9-22(10-14-27)19-21-5-3-2-4-6-21/h2-6,22-24,26H,7-19H2,1H3
InChIKeyMGPLUSYMYDQOLL-UHFFFAOYSA-N
MW442.60 g/mol
LogP2.14
Rot. Bonds7

About [4-(4-benzylpiperidin-1-yl)piperazin-1-yl] 3-oxo-2-piperidin-4-ylbutanoate

[4-(4-benzylpiperidin-1-yl)piperazin-1-yl] 3-oxo-2-piperidin-4-ylbutanoate (PubChem CID 67598608) has the molecular formula C25H38N4O3 and a molecular weight of 442.60 g/mol. Its IUPAC name is [4-(4-benzylpiperidin-1-yl)piperazin-1-yl] 3-oxo-2-piperidin-4-ylbutanoate.

Molecular Properties

Compound Name[4-(4-benzylpiperidin-1-yl)piperazin-1-yl] 3-oxo-2-piperidin-4-ylbutanoate
PubChem CID67598608
Molecular FormulaC25H38N4O3
Molecular Weight442.60 g/mol
Exact Mass442.29
IUPAC Name[4-(4-benzylpiperidin-1-yl)piperazin-1-yl] 3-oxo-2-piperidin-4-ylbutanoate
SMILESCC(=O)C(C(=O)ON1CCN(N2CCC(Cc3ccccc3)CC2)CC1)C1CCNCC1
InChIInChI=1S/C25H38N4O3/c1-20(30)24(23-7-11-26-12-8-23)25(31)32-29-17-15-28(16-18-29)27-13-9-22(10-14-27)19-21-5-3-2-4-6-21/h2-6,22-24,26H,7-19H2,1H3
InChIKeyMGPLUSYMYDQOLL-UHFFFAOYSA-N
XLogP2.14
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-benzylpiperidin-1-yl)piperazin-1-yl] 3-oxo-2-piperidin-4-ylbutanoate?
The IUPAC name of [4-(4-benzylpiperidin-1-yl)piperazin-1-yl] 3-oxo-2-piperidin-4-ylbutanoate (CID 67598608) is [4-(4-benzylpiperidin-1-yl)piperazin-1-yl] 3-oxo-2-piperidin-4-ylbutanoate.
What is the SMILES notation for [4-(4-benzylpiperidin-1-yl)piperazin-1-yl] 3-oxo-2-piperidin-4-ylbutanoate?
The canonical SMILES for [4-(4-benzylpiperidin-1-yl)piperazin-1-yl] 3-oxo-2-piperidin-4-ylbutanoate is CC(=O)C(C(=O)ON1CCN(N2CCC(Cc3ccccc3)CC2)CC1)C1CCNCC1.
What is the InChIKey of [4-(4-benzylpiperidin-1-yl)piperazin-1-yl] 3-oxo-2-piperidin-4-ylbutanoate?
The InChIKey is MGPLUSYMYDQOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O3/c1-20(30)24(23-7-11-26-12-8-23)25(31)32-29-17-15-28(16-18-29)27-13-9-22(10-14-27)19-21-5-3-2-4-6-21/h2-6,22-24,26H,7-19H2,1H3.
What are the key properties of [4-(4-benzylpiperidin-1-yl)piperazin-1-yl] 3-oxo-2-piperidin-4-ylbutanoate?
[4-(4-benzylpiperidin-1-yl)piperazin-1-yl] 3-oxo-2-piperidin-4-ylbutanoate has a molecular weight of 442.60 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-benzylpiperidin-1-yl)piperazin-1-yl] 3-oxo-2-piperidin-4-ylbutanoate is sourced from PubChem (CID 67598608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).