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

C22H32N2O6 — CID 17385023

IUPAC1-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone;oxalic acid
SMILESCc1cccc(OCC(=O)N2CCN(C3CCC(C)CC3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C20H30N2O2.C2H2O4/c1-16-6-8-18(9-7-16)21-10-12-22(13-11-21)20(23)15-24-19-5-3-4-17(2)14-19;3-1(4)2(5)6/h3-5,14,16,18H,6-13,15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyYWQNYZZGTFJYJN-UHFFFAOYSA-N
MW420.51 g/mol
LogP2.25
Rot. Bonds4

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

1-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone;oxalic acid (PubChem CID 17385023) has the molecular formula C22H32N2O6 and a molecular weight of 420.51 g/mol. Its IUPAC name is 1-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone;oxalic acid.

Molecular Properties

Compound Name1-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone;oxalic acid
PubChem CID17385023
Molecular FormulaC22H32N2O6
Molecular Weight420.51 g/mol
Exact Mass420.23
IUPAC Name1-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone;oxalic acid
SMILESCc1cccc(OCC(=O)N2CCN(C3CCC(C)CC3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C20H30N2O2.C2H2O4/c1-16-6-8-18(9-7-16)21-10-12-22(13-11-21)20(23)15-24-19-5-3-4-17(2)14-19;3-1(4)2(5)6/h3-5,14,16,18H,6-13,15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyYWQNYZZGTFJYJN-UHFFFAOYSA-N
XLogP2.25
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-(3-methylphenoxy)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

3-methyl-1-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]butan-1-one;oxalic acid
CID 171154691
4-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoic acid
CID 2050307
1-(4-cyclopropylpiperazin-1-yl)-2-(3-methylsulfonylphenoxy)ethanone
CID 56799528
1-(4-ethylpiperazin-1-yl)-2-(3-methylphenoxy)ethanone
CID 4636229
ethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 892980
1-[2-(3-methylphenoxy)acetyl]piperidine-4-carboxylate
CID 9156848
4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid
CID 2050329
2-(3-methylphenoxy)-1-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]ethanone
CID 90617132
1-(4-cyclopentylpiperazin-1-yl)-2-naphthalen-2-yloxyethanone;oxalic acid
CID 2880120
1-[4-[2-(3-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796496
N-[1-[2-(3-methylphenoxy)acetyl]piperidin-4-yl]acetamide
CID 49348967
1-[4-(3-methylcyclohexyl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone;oxalic acid
CID 17369402

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone;oxalic acid?
The IUPAC name of 1-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone;oxalic acid (CID 17385023) is 1-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone;oxalic acid.
What is the SMILES notation for 1-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone;oxalic acid?
The canonical SMILES for 1-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone;oxalic acid is Cc1cccc(OCC(=O)N2CCN(C3CCC(C)CC3)CC2)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone;oxalic acid?
The InChIKey is YWQNYZZGTFJYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2.C2H2O4/c1-16-6-8-18(9-7-16)21-10-12-22(13-11-21)20(23)15-24-19-5-3-4-17(2)14-19;3-1(4)2(5)6/h3-5,14,16,18H,6-13,15H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone;oxalic acid?
1-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone;oxalic acid has a molecular weight of 420.51 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone;oxalic acid is sourced from PubChem (CID 17385023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).