1-benzyl-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperazine;oxalic acid

C25H34N2O5 — CID 2924395

IUPAC1-benzyl-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperazine;oxalic acid
SMILESCc1ccc(C(C)C)c(OCCN2CCN(Cc3ccccc3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C23H32N2O.C2H2O4/c1-19(2)22-10-9-20(3)17-23(22)26-16-15-24-11-13-25(14-12-24)18-21-7-5-4-6-8-21;3-1(4)2(5)6/h4-10,17,19H,11-16,18H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyUNKAWFNPZVNKRO-UHFFFAOYSA-N
MW442.56 g/mol
LogP3.47
Rot. Bonds7

About 1-benzyl-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperazine;oxalic acid

1-benzyl-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperazine;oxalic acid (PubChem CID 2924395) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is 1-benzyl-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-benzyl-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperazine;oxalic acid
PubChem CID2924395
Molecular FormulaC25H34N2O5
Molecular Weight442.56 g/mol
Exact Mass442.25
IUPAC Name1-benzyl-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperazine;oxalic acid
SMILESCc1ccc(C(C)C)c(OCCN2CCN(Cc3ccccc3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C23H32N2O.C2H2O4/c1-19(2)22-10-9-20(3)17-23(22)26-16-15-24-11-13-25(14-12-24)18-21-7-5-4-6-8-21;3-1(4)2(5)6/h4-10,17,19H,11-16,18H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyUNKAWFNPZVNKRO-UHFFFAOYSA-N
XLogP3.47
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperazine
CID 14519632
2-[2-(4-benzylpiperazin-1-yl)ethoxy]benzoic acid
CID 23009919
2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 2944173
2-methyl-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]imidazole;oxalic acid
CID 2935561
(1R)-1-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethanamine
CID 82889440
1-benzyl-4-[2-[2-(5-methyl-2-nitrophenoxy)ethoxy]ethyl]piperazine
CID 2976731
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-yl]methanone
CID 19297067
N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 26900131
N-[(4-benzylmorpholin-2-yl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 42895596
4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid
CID 82889522
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 23940413
1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazine
CID 3398296

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperazine;oxalic acid?
The IUPAC name of 1-benzyl-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperazine;oxalic acid (CID 2924395) is 1-benzyl-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperazine;oxalic acid.
What is the SMILES notation for 1-benzyl-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperazine;oxalic acid?
The canonical SMILES for 1-benzyl-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperazine;oxalic acid is Cc1ccc(C(C)C)c(OCCN2CCN(Cc3ccccc3)CC2)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-benzyl-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperazine;oxalic acid?
The InChIKey is UNKAWFNPZVNKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O.C2H2O4/c1-19(2)22-10-9-20(3)17-23(22)26-16-15-24-11-13-25(14-12-24)18-21-7-5-4-6-8-21;3-1(4)2(5)6/h4-10,17,19H,11-16,18H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 1-benzyl-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperazine;oxalic acid?
1-benzyl-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperazine;oxalic acid has a molecular weight of 442.56 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperazine;oxalic acid is sourced from PubChem (CID 2924395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).