[4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-4-ium-1-yl]-phenylmethanone;2-hydroxy-2-oxoacetate

C20H30N2O7 — CID 44891600

IUPAC[4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-4-ium-1-yl]-phenylmethanone;2-hydroxy-2-oxoacetate
SMILESCC(C)(C)OCC(O)C[NH+]1CCN(C(=O)c2ccccc2)CC1.O=C([O-])C(=O)O
InChIInChI=1S/C18H28N2O3.C2H2O4/c1-18(2,3)23-14-16(21)13-19-9-11-20(12-10-19)17(22)15-7-5-4-6-8-15;3-1(4)2(5)6/h4-8,16,21H,9-14H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyFDZBAOXJSZKLMX-UHFFFAOYSA-N
MW410.47 g/mol
LogP-1.98
Rot. Bonds5

About [4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-4-ium-1-yl]-phenylmethanone;2-hydroxy-2-oxoacetate

[4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-4-ium-1-yl]-phenylmethanone;2-hydroxy-2-oxoacetate (PubChem CID 44891600) has the molecular formula C20H30N2O7 and a molecular weight of 410.47 g/mol. Its IUPAC name is [4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-4-ium-1-yl]-phenylmethanone;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Name[4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-4-ium-1-yl]-phenylmethanone;2-hydroxy-2-oxoacetate
PubChem CID44891600
Molecular FormulaC20H30N2O7
Molecular Weight410.47 g/mol
Exact Mass410.21
IUPAC Name[4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-4-ium-1-yl]-phenylmethanone;2-hydroxy-2-oxoacetate
SMILESCC(C)(C)OCC(O)C[NH+]1CCN(C(=O)c2ccccc2)CC1.O=C([O-])C(=O)O
InChIInChI=1S/C18H28N2O3.C2H2O4/c1-18(2,3)23-14-16(21)13-19-9-11-20(12-10-19)17(22)15-7-5-4-6-8-15;3-1(4)2(5)6/h4-8,16,21H,9-14H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyFDZBAOXJSZKLMX-UHFFFAOYSA-N
XLogP-1.98
TPSA131.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 5-1.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone chloride
CID 43834277
(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 8669668
(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride
CID 18530111
[4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone
CID 6968803
[4-[(2-methylpropan-2-yl)oxymethyl]piperidin-1-yl]-phenylmethanone
CID 142340211
3-[4-[(2R)-2-hydroxy-3-sulfonatopropyl]piperazin-4-ium-1-carbonyl]benzoate
CID 2051386
[4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone
CID 4742864
2-(4-benzoylpiperazin-1-ium-1-yl)-N-(2,4,4-trimethylpentan-2-yl)acetamide
CID 8597441
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(2S)-butan-2-yl]acetamide
CID 9223695
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone
CID 8597251
2-[(E)-3-[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-3-oxoprop-1-enyl]benzonitrile chloride
CID 18528343
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572

Frequently Asked Questions

What is the IUPAC name of [4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-4-ium-1-yl]-phenylmethanone;2-hydroxy-2-oxoacetate?
The IUPAC name of [4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-4-ium-1-yl]-phenylmethanone;2-hydroxy-2-oxoacetate (CID 44891600) is [4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-4-ium-1-yl]-phenylmethanone;2-hydroxy-2-oxoacetate.
What is the SMILES notation for [4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-4-ium-1-yl]-phenylmethanone;2-hydroxy-2-oxoacetate?
The canonical SMILES for [4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-4-ium-1-yl]-phenylmethanone;2-hydroxy-2-oxoacetate is CC(C)(C)OCC(O)C[NH+]1CCN(C(=O)c2ccccc2)CC1.O=C([O-])C(=O)O.
What is the InChIKey of [4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-4-ium-1-yl]-phenylmethanone;2-hydroxy-2-oxoacetate?
The InChIKey is FDZBAOXJSZKLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3.C2H2O4/c1-18(2,3)23-14-16(21)13-19-9-11-20(12-10-19)17(22)15-7-5-4-6-8-15;3-1(4)2(5)6/h4-8,16,21H,9-14H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of [4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-4-ium-1-yl]-phenylmethanone;2-hydroxy-2-oxoacetate?
[4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-4-ium-1-yl]-phenylmethanone;2-hydroxy-2-oxoacetate has a molecular weight of 410.47 g/mol, XLogP of -1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-4-ium-1-yl]-phenylmethanone;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 44891600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).