2-(3-methylphenoxy)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid

C21H25N3O6 — CID 2881898

IUPAC2-(3-methylphenoxy)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid
SMILESCc1cccc(OCC(=O)N2CCN(Cc3ccccn3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C19H23N3O2.C2H2O4/c1-16-5-4-7-18(13-16)24-15-19(23)22-11-9-21(10-12-22)14-17-6-2-3-8-20-17;3-1(4)2(5)6/h2-8,13H,9-12,14-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyYFXJHAJTMMQTLP-UHFFFAOYSA-N
MW415.45 g/mol
LogP1.27
Rot. Bonds5

About 2-(3-methylphenoxy)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid

2-(3-methylphenoxy)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid (PubChem CID 2881898) has the molecular formula C21H25N3O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid.

Molecular Properties

Compound Name2-(3-methylphenoxy)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid
PubChem CID2881898
Molecular FormulaC21H25N3O6
Molecular Weight415.45 g/mol
Exact Mass415.17
IUPAC Name2-(3-methylphenoxy)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid
SMILESCc1cccc(OCC(=O)N2CCN(Cc3ccccn3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C19H23N3O2.C2H2O4/c1-16-5-4-7-18(13-16)24-15-19(23)22-11-9-21(10-12-22)14-17-6-2-3-8-20-17;3-1(4)2(5)6/h2-8,13H,9-12,14-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyYFXJHAJTMMQTLP-UHFFFAOYSA-N
XLogP1.27
TPSA120.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(3-methylphenoxy)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone;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

2-(3-methylphenoxy)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 30463181
1-(4-ethylpiperazin-1-yl)-2-(3-methylphenoxy)ethanone
CID 4636229
1-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-2-phenoxyethanone
CID 110638206
3-methyl-1-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]butan-1-one;oxalic acid
CID 171154691
2-(3-methylphenoxy)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110809812
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 704351
2-(3-methylphenoxy)-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 1360908
4-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoic acid
CID 2050307
2-(3-methylphenoxy)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone
CID 17013748
2-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 55440445
2-(4-chlorophenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid
CID 17366047
ethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 892980

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid?
The IUPAC name of 2-(3-methylphenoxy)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid (CID 2881898) is 2-(3-methylphenoxy)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid.
What is the SMILES notation for 2-(3-methylphenoxy)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid?
The canonical SMILES for 2-(3-methylphenoxy)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid is Cc1cccc(OCC(=O)N2CCN(Cc3ccccn3)CC2)c1.O=C(O)C(=O)O.
What is the InChIKey of 2-(3-methylphenoxy)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid?
The InChIKey is YFXJHAJTMMQTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2.C2H2O4/c1-16-5-4-7-18(13-16)24-15-19(23)22-11-9-21(10-12-22)14-17-6-2-3-8-20-17;3-1(4)2(5)6/h2-8,13H,9-12,14-15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 2-(3-methylphenoxy)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid?
2-(3-methylphenoxy)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid has a molecular weight of 415.45 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid is sourced from PubChem (CID 2881898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).