4-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid

C24H32N2O9 — CID 2901135

IUPAC4-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid
SMILESCOc1ccc(CN2CCN(Cc3cc(OC)c(O)c(OC)c3)CC2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C22H30N2O5.C2H2O4/c1-26-18-6-5-16(11-19(18)27-2)14-23-7-9-24(10-8-23)15-17-12-20(28-3)22(25)21(13-17)29-4;3-1(4)2(5)6/h5-6,11-13,25H,7-10,14-15H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyXYPUBXMHPWGYDZ-UHFFFAOYSA-N
MW492.53 g/mol
LogP1.90
Rot. Bonds8

About 4-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid

4-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid (PubChem CID 2901135) has the molecular formula C24H32N2O9 and a molecular weight of 492.53 g/mol. Its IUPAC name is 4-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid.

Molecular Properties

Compound Name4-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid
PubChem CID2901135
Molecular FormulaC24H32N2O9
Molecular Weight492.53 g/mol
Exact Mass492.21
IUPAC Name4-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid
SMILESCOc1ccc(CN2CCN(Cc3cc(OC)c(O)c(OC)c3)CC2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C22H30N2O5.C2H2O4/c1-26-18-6-5-16(11-19(18)27-2)14-23-7-9-24(10-8-23)15-17-12-20(28-3)22(25)21(13-17)29-4;3-1(4)2(5)6/h5-6,11-13,25H,7-10,14-15H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyXYPUBXMHPWGYDZ-UHFFFAOYSA-N
XLogP1.90
TPSA138.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid with MolForge

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377
1-[(3,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17367068
2,6-dimethoxy-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol;oxalic acid
CID 17366102
(2,6-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366613
4-[[4-[(9-ethylcarbazol-3-yl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid
CID 17366841
1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 90483788
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine;oxalic acid
CID 23724207
1-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]azepane;oxalic acid
CID 2913614
2,6-dimethoxy-4-[[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
CID 90483640
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
CID 2902948
1-[(3,4-dimethoxyphenyl)methyl]-4-(3-methylcyclohexyl)piperazine;oxalic acid
CID 90483881
2,6-dimethoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenol
CID 791376

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid?
The IUPAC name of 4-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid (CID 2901135) is 4-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid.
What is the SMILES notation for 4-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid?
The canonical SMILES for 4-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid is COc1ccc(CN2CCN(Cc3cc(OC)c(O)c(OC)c3)CC2)cc1OC.O=C(O)C(=O)O.
What is the InChIKey of 4-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid?
The InChIKey is XYPUBXMHPWGYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5.C2H2O4/c1-26-18-6-5-16(11-19(18)27-2)14-23-7-9-24(10-8-23)15-17-12-20(28-3)22(25)21(13-17)29-4;3-1(4)2(5)6/h5-6,11-13,25H,7-10,14-15H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of 4-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid?
4-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid has a molecular weight of 492.53 g/mol, XLogP of 1.90, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid is sourced from PubChem (CID 2901135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).