1-[4-(2,4-dimethylphenoxy)butyl]-4-(2-methoxyphenyl)piperazine;oxalic acid

C25H34N2O6 — CID 2924378

IUPAC1-[4-(2,4-dimethylphenoxy)butyl]-4-(2-methoxyphenyl)piperazine;oxalic acid
SMILESCOc1ccccc1N1CCN(CCCCOc2ccc(C)cc2C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C23H32N2O2.C2H2O4/c1-19-10-11-22(20(2)18-19)27-17-7-6-12-24-13-15-25(16-14-24)21-8-4-5-9-23(21)26-3;3-1(4)2(5)6/h4-5,8-11,18H,6-7,12-17H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyNCCKRBYFFLFANW-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.45
Rot. Bonds8

About 1-[4-(2,4-dimethylphenoxy)butyl]-4-(2-methoxyphenyl)piperazine;oxalic acid

1-[4-(2,4-dimethylphenoxy)butyl]-4-(2-methoxyphenyl)piperazine;oxalic acid (PubChem CID 2924378) has the molecular formula C25H34N2O6 and a molecular weight of 458.56 g/mol. Its IUPAC name is 1-[4-(2,4-dimethylphenoxy)butyl]-4-(2-methoxyphenyl)piperazine;oxalic acid.

Molecular Properties

Compound Name1-[4-(2,4-dimethylphenoxy)butyl]-4-(2-methoxyphenyl)piperazine;oxalic acid
PubChem CID2924378
Molecular FormulaC25H34N2O6
Molecular Weight458.56 g/mol
Exact Mass458.24
IUPAC Name1-[4-(2,4-dimethylphenoxy)butyl]-4-(2-methoxyphenyl)piperazine;oxalic acid
SMILESCOc1ccccc1N1CCN(CCCCOc2ccc(C)cc2C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C23H32N2O2.C2H2O4/c1-19-10-11-22(20(2)18-19)27-17-7-6-12-24-13-15-25(16-14-24)21-8-4-5-9-23(21)26-3;3-1(4)2(5)6/h4-5,8-11,18H,6-7,12-17H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyNCCKRBYFFLFANW-UHFFFAOYSA-N
XLogP3.45
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-((2,6-Dimethylphenoxy)propyl)-4-(2-methoxyphenyl)piperazine hydrochloride
CID 54598062
1-[(2,4,6-Trimethylphenoxy)propyl]-4-(2-methoxyphenyl)piperazine hydrochloride (4)
CID 91937906
4-(3-carboxypropyl)-8-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 11455387
1-(2-Methoxyphenyl)-4-[1-(4-phenylcyclohexyl)-4-piperidinyl]piperazine oxalate
CID 2911150
1-[(2,6-Dimethylphenoxy)ethoxyethyl]-4-(2-methoxyphenyl)piperazine hydrochloride
CID 91937908
(E)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-phenylprop-2-enamide;oxalic acid
CID 44350889
1-[(5,5-Diphenyloxolan-2-yl)methyl]-4-(2-methoxyphenyl)piperazine;oxalic acid
CID 56946572
7-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butoxy]-4-methylchromen-2-one
CID 56971556
1-[(2,2-Diphenyl-1,3-dioxolan-4-yl)methyl]-4-(2-methoxyphenyl)piperazine;oxalic acid
CID 57393526
1-(2-Tert-butyl-4-methylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 3451370
1-(3-Acetoxymethylphenyl)methyl-4-[2-(1-methylethoxy)phenyl]-piperazine
CID 10714935
1-{3-[4-(2-Isopropoxy-phenyl)-piperazin-1-ylmethyl]-phenyl}-ethanol
CID 10808061

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dimethylphenoxy)butyl]-4-(2-methoxyphenyl)piperazine;oxalic acid?
The IUPAC name of 1-[4-(2,4-dimethylphenoxy)butyl]-4-(2-methoxyphenyl)piperazine;oxalic acid (CID 2924378) is 1-[4-(2,4-dimethylphenoxy)butyl]-4-(2-methoxyphenyl)piperazine;oxalic acid.
What is the SMILES notation for 1-[4-(2,4-dimethylphenoxy)butyl]-4-(2-methoxyphenyl)piperazine;oxalic acid?
The canonical SMILES for 1-[4-(2,4-dimethylphenoxy)butyl]-4-(2-methoxyphenyl)piperazine;oxalic acid is COc1ccccc1N1CCN(CCCCOc2ccc(C)cc2C)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(2,4-dimethylphenoxy)butyl]-4-(2-methoxyphenyl)piperazine;oxalic acid?
The InChIKey is NCCKRBYFFLFANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O2.C2H2O4/c1-19-10-11-22(20(2)18-19)27-17-7-6-12-24-13-15-25(16-14-24)21-8-4-5-9-23(21)26-3;3-1(4)2(5)6/h4-5,8-11,18H,6-7,12-17H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(2,4-dimethylphenoxy)butyl]-4-(2-methoxyphenyl)piperazine;oxalic acid?
1-[4-(2,4-dimethylphenoxy)butyl]-4-(2-methoxyphenyl)piperazine;oxalic acid has a molecular weight of 458.56 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dimethylphenoxy)butyl]-4-(2-methoxyphenyl)piperazine;oxalic acid is sourced from PubChem (CID 2924378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).