1-[4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one;oxalic acid

C20H30N2O8 — CID 655592

IUPAC1-[4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one;oxalic acid
SMILESCOc1cc(CN2CCN(C(=O)CC(C)C)CC2)cc(OC)c1O.O=C(O)C(=O)O
InChIInChI=1S/C18H28N2O4.C2H2O4/c1-13(2)9-17(21)20-7-5-19(6-8-20)12-14-10-15(23-3)18(22)16(11-14)24-4;3-1(4)2(5)6/h10-11,13,22H,5-9,12H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyJKAOXJMWSOFEIT-UHFFFAOYSA-N
MW426.47 g/mol
LogP1.26
Rot. Bonds6

About 1-[4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one;oxalic acid

1-[4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one;oxalic acid (PubChem CID 655592) has the molecular formula C20H30N2O8 and a molecular weight of 426.47 g/mol. Its IUPAC name is 1-[4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one;oxalic acid.

Molecular Properties

Compound Name1-[4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one;oxalic acid
PubChem CID655592
Molecular FormulaC20H30N2O8
Molecular Weight426.47 g/mol
Exact Mass426.20
IUPAC Name1-[4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one;oxalic acid
SMILESCOc1cc(CN2CCN(C(=O)CC(C)C)CC2)cc(OC)c1O.O=C(O)C(=O)O
InChIInChI=1S/C18H28N2O4.C2H2O4/c1-13(2)9-17(21)20-7-5-19(6-8-20)12-14-10-15(23-3)18(22)16(11-14)24-4;3-1(4)2(5)6/h10-11,13,22H,5-9,12H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyJKAOXJMWSOFEIT-UHFFFAOYSA-N
XLogP1.26
TPSA136.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one;oxalic acid?
The IUPAC name of 1-[4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one;oxalic acid (CID 655592) is 1-[4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one;oxalic acid.
What is the SMILES notation for 1-[4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one;oxalic acid?
The canonical SMILES for 1-[4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one;oxalic acid is COc1cc(CN2CCN(C(=O)CC(C)C)CC2)cc(OC)c1O.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one;oxalic acid?
The InChIKey is JKAOXJMWSOFEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4.C2H2O4/c1-13(2)9-17(21)20-7-5-19(6-8-20)12-14-10-15(23-3)18(22)16(11-14)24-4;3-1(4)2(5)6/h10-11,13,22H,5-9,12H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one;oxalic acid?
1-[4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one;oxalic acid has a molecular weight of 426.47 g/mol, XLogP of 1.26, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one;oxalic acid is sourced from PubChem (CID 655592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).