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

C23H28N2O8 — CID 17385004

IUPAC(3,4-dimethoxyphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
SMILESCOc1ccccc1CN1CCN(C(=O)c2ccc(OC)c(OC)c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C21H26N2O4.C2H2O4/c1-25-18-7-5-4-6-17(18)15-22-10-12-23(13-11-22)21(24)16-8-9-19(26-2)20(14-16)27-3;3-1(4)2(5)6/h4-9,14H,10-13,15H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyCTCDCTXDQOUZDZ-UHFFFAOYSA-N
MW460.48 g/mol
LogP1.83
Rot. Bonds6

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

(3,4-dimethoxyphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid (PubChem CID 17385004) has the molecular formula C23H28N2O8 and a molecular weight of 460.48 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
PubChem CID17385004
Molecular FormulaC23H28N2O8
Molecular Weight460.48 g/mol
Exact Mass460.18
IUPAC Name(3,4-dimethoxyphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
SMILESCOc1ccccc1CN1CCN(C(=O)c2ccc(OC)c(OC)c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C21H26N2O4.C2H2O4/c1-25-18-7-5-4-6-17(18)15-22-10-12-23(13-11-22)21(24)16-8-9-19(26-2)20(14-16)27-3;3-1(4)2(5)6/h4-9,14H,10-13,15H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyCTCDCTXDQOUZDZ-UHFFFAOYSA-N
XLogP1.83
TPSA125.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethylphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398984
(3-chlorophenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 2927115
[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116488
(3,4-dimethoxyphenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131708
(3,4-dimethoxyphenyl)-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]methanone;oxalic acid
CID 17366083
(4-methoxyphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 704389
1-[(3,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17367068
[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 1131754
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 110398981
(4-benzylpiperazin-1-yl)-(3-ethyl-4-methoxyphenyl)methanone
CID 23766923
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
CID 126476310

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid?
The IUPAC name of (3,4-dimethoxyphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid (CID 17385004) is (3,4-dimethoxyphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid?
The canonical SMILES for (3,4-dimethoxyphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid is COc1ccccc1CN1CCN(C(=O)c2ccc(OC)c(OC)c2)CC1.O=C(O)C(=O)O.
What is the InChIKey of (3,4-dimethoxyphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid?
The InChIKey is CTCDCTXDQOUZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4.C2H2O4/c1-25-18-7-5-4-6-17(18)15-22-10-12-23(13-11-22)21(24)16-8-9-19(26-2)20(14-16)27-3;3-1(4)2(5)6/h4-9,14H,10-13,15H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of (3,4-dimethoxyphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid?
(3,4-dimethoxyphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid has a molecular weight of 460.48 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid is sourced from PubChem (CID 17385004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).