1-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-phenoxyethanone;oxalic acid

C21H30N2O6 — CID 17365971

IUPAC1-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-phenoxyethanone;oxalic acid
SMILESCC1CCC(N2CCN(C(=O)COc3ccccc3)CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H28N2O2.C2H2O4/c1-16-7-9-17(10-8-16)20-11-13-21(14-12-20)19(22)15-23-18-5-3-2-4-6-18;3-1(4)2(5)6/h2-6,16-17H,7-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyVBKKVTJPVNWWHY-UHFFFAOYSA-N
MW406.48 g/mol
LogP1.94
Rot. Bonds4

About 1-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-phenoxyethanone;oxalic acid

1-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-phenoxyethanone;oxalic acid (PubChem CID 17365971) has the molecular formula C21H30N2O6 and a molecular weight of 406.48 g/mol. Its IUPAC name is 1-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-phenoxyethanone;oxalic acid.

Molecular Properties

Compound Name1-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-phenoxyethanone;oxalic acid
PubChem CID17365971
Molecular FormulaC21H30N2O6
Molecular Weight406.48 g/mol
Exact Mass406.21
IUPAC Name1-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-phenoxyethanone;oxalic acid
SMILESCC1CCC(N2CCN(C(=O)COc3ccccc3)CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H28N2O2.C2H2O4/c1-16-7-9-17(10-8-16)20-11-13-21(14-12-20)19(22)15-23-18-5-3-2-4-6-18;3-1(4)2(5)6/h2-6,16-17H,7-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyVBKKVTJPVNWWHY-UHFFFAOYSA-N
XLogP1.94
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 51.94
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

2-phenoxy-N-[(1-piperidin-1-ylcyclohexyl)methyl]acetamide
CID 2077625
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 3681202
[2-(3-Methylpiperidin-1-yl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 4384413
[2-(3,5-Dimethylpiperidin-1-yl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 4858604
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 9110593
1-(4-Cyclopentyl-piperazin-1-yl)-2-phenoxy-ethanone
CID 645114
1-(4-Bicyclo[2.2.1]hept-5-en-2-ylmethyl-piperazin-1-yl)-2-phenoxy-ethanone
CID 645954
1-(4-Bicyclo[2.2.1]hept-5-en-2-ylmethyl-piperazin-1-yl)-2-p-tolyloxy-ethanone
CID 652408
1-[(4-Methylphenoxy)acetyl]-4-(4-phenylcyclohexyl)piperazine oxalate
CID 2880017
1-(4-sec-Butyl-piperazin-1-yl)-2-(naphthalen-2-yloxy)-ethanone
CID 2881179
Piperazine, 1-(diphenylmethyl)-4-(2-phenoxyethyl)-, ethanedioate
CID 2922351
1-{2-[4-(Benzyloxy)phenoxy]ethyl}-4-methylpiperidine oxalate
CID 2923664

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-phenoxyethanone;oxalic acid?
The IUPAC name of 1-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-phenoxyethanone;oxalic acid (CID 17365971) is 1-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-phenoxyethanone;oxalic acid.
What is the SMILES notation for 1-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-phenoxyethanone;oxalic acid?
The canonical SMILES for 1-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-phenoxyethanone;oxalic acid is CC1CCC(N2CCN(C(=O)COc3ccccc3)CC2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-phenoxyethanone;oxalic acid?
The InChIKey is VBKKVTJPVNWWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2.C2H2O4/c1-16-7-9-17(10-8-16)20-11-13-21(14-12-20)19(22)15-23-18-5-3-2-4-6-18;3-1(4)2(5)6/h2-6,16-17H,7-15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-phenoxyethanone;oxalic acid?
1-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-phenoxyethanone;oxalic acid has a molecular weight of 406.48 g/mol, XLogP of 1.94, 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-phenoxyethanone;oxalic acid is sourced from PubChem (CID 17365971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).