1-[(3,5-dimethoxyphenyl)methyl]-4-(furan-2-ylmethyl)piperazine;oxalic acid

C20H26N2O7 — CID 17366931

IUPAC1-[(3,5-dimethoxyphenyl)methyl]-4-(furan-2-ylmethyl)piperazine;oxalic acid
SMILESCOc1cc(CN2CCN(Cc3ccco3)CC2)cc(OC)c1.O=C(O)C(=O)O
InChIInChI=1S/C18H24N2O3.C2H2O4/c1-21-17-10-15(11-18(12-17)22-2)13-19-5-7-20(8-6-19)14-16-4-3-9-23-16;3-1(4)2(5)6/h3-4,9-12H,5-8,13-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyYYWPKOCOAWKVMD-UHFFFAOYSA-N
MW406.44 g/mol
LogP1.77
Rot. Bonds6

About 1-[(3,5-dimethoxyphenyl)methyl]-4-(furan-2-ylmethyl)piperazine;oxalic acid

1-[(3,5-dimethoxyphenyl)methyl]-4-(furan-2-ylmethyl)piperazine;oxalic acid (PubChem CID 17366931) has the molecular formula C20H26N2O7 and a molecular weight of 406.44 g/mol. Its IUPAC name is 1-[(3,5-dimethoxyphenyl)methyl]-4-(furan-2-ylmethyl)piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(3,5-dimethoxyphenyl)methyl]-4-(furan-2-ylmethyl)piperazine;oxalic acid
PubChem CID17366931
Molecular FormulaC20H26N2O7
Molecular Weight406.44 g/mol
Exact Mass406.17
IUPAC Name1-[(3,5-dimethoxyphenyl)methyl]-4-(furan-2-ylmethyl)piperazine;oxalic acid
SMILESCOc1cc(CN2CCN(Cc3ccco3)CC2)cc(OC)c1.O=C(O)C(=O)O
InChIInChI=1S/C18H24N2O3.C2H2O4/c1-21-17-10-15(11-18(12-17)22-2)13-19-5-7-20(8-6-19)14-16-4-3-9-23-16;3-1(4)2(5)6/h3-4,9-12H,5-8,13-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyYYWPKOCOAWKVMD-UHFFFAOYSA-N
XLogP1.77
TPSA112.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 51.77
H-Bond Donors ≤ 52
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-[(3,5-dimethoxyphenyl)methyl]-4-(furan-2-ylmethyl)piperazine;oxalic acid?
The IUPAC name of 1-[(3,5-dimethoxyphenyl)methyl]-4-(furan-2-ylmethyl)piperazine;oxalic acid (CID 17366931) is 1-[(3,5-dimethoxyphenyl)methyl]-4-(furan-2-ylmethyl)piperazine;oxalic acid.
What is the SMILES notation for 1-[(3,5-dimethoxyphenyl)methyl]-4-(furan-2-ylmethyl)piperazine;oxalic acid?
The canonical SMILES for 1-[(3,5-dimethoxyphenyl)methyl]-4-(furan-2-ylmethyl)piperazine;oxalic acid is COc1cc(CN2CCN(Cc3ccco3)CC2)cc(OC)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(3,5-dimethoxyphenyl)methyl]-4-(furan-2-ylmethyl)piperazine;oxalic acid?
The InChIKey is YYWPKOCOAWKVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3.C2H2O4/c1-21-17-10-15(11-18(12-17)22-2)13-19-5-7-20(8-6-19)14-16-4-3-9-23-16;3-1(4)2(5)6/h3-4,9-12H,5-8,13-14H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(3,5-dimethoxyphenyl)methyl]-4-(furan-2-ylmethyl)piperazine;oxalic acid?
1-[(3,5-dimethoxyphenyl)methyl]-4-(furan-2-ylmethyl)piperazine;oxalic acid has a molecular weight of 406.44 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethoxyphenyl)methyl]-4-(furan-2-ylmethyl)piperazine;oxalic acid is sourced from PubChem (CID 17366931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).