1-(2-methoxyphenyl)-4-[4-(5-methyl-2-propan-2-ylphenoxy)but-2-ynyl]piperazine;oxalic acid

C27H34N2O6 — CID 2961431

IUPAC1-(2-methoxyphenyl)-4-[4-(5-methyl-2-propan-2-ylphenoxy)but-2-ynyl]piperazine;oxalic acid
SMILESCOc1ccccc1N1CCN(CC#CCOc2cc(C)ccc2C(C)C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C25H32N2O2.C2H2O4/c1-20(2)22-12-11-21(3)19-25(22)29-18-8-7-13-26-14-16-27(17-15-26)23-9-5-6-10-24(23)28-4;3-1(4)2(5)6/h5-6,9-12,19-20H,13-18H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyCKQJBXTXNXVJQW-UHFFFAOYSA-N
MW482.58 g/mol
LogP3.49
Rot. Bonds6

About 1-(2-methoxyphenyl)-4-[4-(5-methyl-2-propan-2-ylphenoxy)but-2-ynyl]piperazine;oxalic acid

1-(2-methoxyphenyl)-4-[4-(5-methyl-2-propan-2-ylphenoxy)but-2-ynyl]piperazine;oxalic acid (PubChem CID 2961431) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-4-[4-(5-methyl-2-propan-2-ylphenoxy)but-2-ynyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-4-[4-(5-methyl-2-propan-2-ylphenoxy)but-2-ynyl]piperazine;oxalic acid
PubChem CID2961431
Molecular FormulaC27H34N2O6
Molecular Weight482.58 g/mol
Exact Mass482.24
IUPAC Name1-(2-methoxyphenyl)-4-[4-(5-methyl-2-propan-2-ylphenoxy)but-2-ynyl]piperazine;oxalic acid
SMILESCOc1ccccc1N1CCN(CC#CCOc2cc(C)ccc2C(C)C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C25H32N2O2.C2H2O4/c1-20(2)22-12-11-21(3)19-25(22)29-18-8-7-13-26-14-16-27(17-15-26)23-9-5-6-10-24(23)28-4;3-1(4)2(5)6/h5-6,9-12,19-20H,13-18H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyCKQJBXTXNXVJQW-UHFFFAOYSA-N
XLogP3.49
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(2-methoxyphenyl)-4-[4-(5-methyl-2-propan-2-ylphenoxy)but-2-ynyl]piperazine;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one
CID 94055687
1-benzyl-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperazine;oxalic acid
CID 2924395
4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-2-methyl-5-propan-2-ylphenol;hydrochloride
CID 20846521
propan-2-yl 3-[4-(2-methoxyphenyl)piperazin-1-yl]propanoate
CID 110186525
3-(2,5-dimethylphenoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 27665246
N'-(2-methoxy-5-methylphenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]oxamide
CID 42268804
1-[4-(2-methoxyphenoxy)but-2-ynyl]azepane
CID 2215930
3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 10849160
2-[4-(2-methoxyphenyl)piperazin-1-yl]-3-methylbutanoic acid
CID 22681684
1-(2,4-dimethylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;hydrochloride
CID 24761594
1-(2-methoxyphenyl)-4-[3-(3-methyl-5-propan-2-ylphenoxy)-3-phenylpropyl]piperazine
CID 46068807
1-(chloromethyl)-4-(2-methoxyphenyl)piperazine
CID 19434771

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-4-[4-(5-methyl-2-propan-2-ylphenoxy)but-2-ynyl]piperazine;oxalic acid?
The IUPAC name of 1-(2-methoxyphenyl)-4-[4-(5-methyl-2-propan-2-ylphenoxy)but-2-ynyl]piperazine;oxalic acid (CID 2961431) is 1-(2-methoxyphenyl)-4-[4-(5-methyl-2-propan-2-ylphenoxy)but-2-ynyl]piperazine;oxalic acid.
What is the SMILES notation for 1-(2-methoxyphenyl)-4-[4-(5-methyl-2-propan-2-ylphenoxy)but-2-ynyl]piperazine;oxalic acid?
The canonical SMILES for 1-(2-methoxyphenyl)-4-[4-(5-methyl-2-propan-2-ylphenoxy)but-2-ynyl]piperazine;oxalic acid is COc1ccccc1N1CCN(CC#CCOc2cc(C)ccc2C(C)C)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-(2-methoxyphenyl)-4-[4-(5-methyl-2-propan-2-ylphenoxy)but-2-ynyl]piperazine;oxalic acid?
The InChIKey is CKQJBXTXNXVJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O2.C2H2O4/c1-20(2)22-12-11-21(3)19-25(22)29-18-8-7-13-26-14-16-27(17-15-26)23-9-5-6-10-24(23)28-4;3-1(4)2(5)6/h5-6,9-12,19-20H,13-18H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of 1-(2-methoxyphenyl)-4-[4-(5-methyl-2-propan-2-ylphenoxy)but-2-ynyl]piperazine;oxalic acid?
1-(2-methoxyphenyl)-4-[4-(5-methyl-2-propan-2-ylphenoxy)but-2-ynyl]piperazine;oxalic acid has a molecular weight of 482.58 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-4-[4-(5-methyl-2-propan-2-ylphenoxy)but-2-ynyl]piperazine;oxalic acid is sourced from PubChem (CID 2961431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).