1-[4-(3-methylcyclohexyl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone;oxalic acid

C25H32N2O6 — CID 17369402

IUPAC1-[4-(3-methylcyclohexyl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone;oxalic acid
SMILESCC1CCCC(N2CCN(C(=O)COc3ccc4ccccc4c3)CC2)C1.O=C(O)C(=O)O
InChIInChI=1S/C23H30N2O2.C2H2O4/c1-18-5-4-8-21(15-18)24-11-13-25(14-12-24)23(26)17-27-22-10-9-19-6-2-3-7-20(19)16-22;3-1(4)2(5)6/h2-3,6-7,9-10,16,18,21H,4-5,8,11-15,17H2,1H3;(H,3,4)(H,5,6)
InChIKeyKRFAEPWYZRNQOW-UHFFFAOYSA-N
MW456.54 g/mol
LogP3.10
Rot. Bonds4

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

1-[4-(3-methylcyclohexyl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone;oxalic acid (PubChem CID 17369402) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is 1-[4-(3-methylcyclohexyl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone;oxalic acid.

Molecular Properties

Compound Name1-[4-(3-methylcyclohexyl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone;oxalic acid
PubChem CID17369402
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Name1-[4-(3-methylcyclohexyl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone;oxalic acid
SMILESCC1CCCC(N2CCN(C(=O)COc3ccc4ccccc4c3)CC2)C1.O=C(O)C(=O)O
InChIInChI=1S/C23H30N2O2.C2H2O4/c1-18-5-4-8-21(15-18)24-11-13-25(14-12-24)23(26)17-27-22-10-9-19-6-2-3-7-20(19)16-22;3-1(4)2(5)6/h2-3,6-7,9-10,16,18,21H,4-5,8,11-15,17H2,1H3;(H,3,4)(H,5,6)
InChIKeyKRFAEPWYZRNQOW-UHFFFAOYSA-N
XLogP3.10
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.10
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-cyclopentylpiperazin-1-yl)-2-naphthalen-2-yloxyethanone;oxalic acid
CID 2880120
1-[4-(2-methylcyclohexyl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 4159290
1-[4-[(1S,2R)-2-methylcyclohexyl]piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 7354673
1-[4-(3-methylcyclohexyl)piperazin-1-yl]-2-phenylethanone;oxalic acid
CID 17366301
1-[4-(azepan-1-yl)piperidin-1-yl]-2-naphthalen-2-yloxyethanone
CID 1333542
1-(4-cyclopentylpiperazin-1-yl)-2-(4-methoxyphenoxy)ethanone;oxalic acid
CID 2878195
1-(4-cycloheptylpiperazin-1-yl)-2-(4-methoxyphenoxy)ethanone;oxalic acid
CID 17385067
1-[4-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 1148106
1-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone;oxalic acid
CID 17385023
1-[4-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 6970802
2-[1-(2-naphthalen-2-yloxyacetyl)piperidin-4-yl]acetic acid
CID 119178087
2-(4-methoxyphenoxy)-1-[4-(2-methylcyclohexyl)piperazin-1-yl]ethanone;oxalic acid
CID 17385060

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylcyclohexyl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone;oxalic acid?
The IUPAC name of 1-[4-(3-methylcyclohexyl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone;oxalic acid (CID 17369402) is 1-[4-(3-methylcyclohexyl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone;oxalic acid.
What is the SMILES notation for 1-[4-(3-methylcyclohexyl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone;oxalic acid?
The canonical SMILES for 1-[4-(3-methylcyclohexyl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone;oxalic acid is CC1CCCC(N2CCN(C(=O)COc3ccc4ccccc4c3)CC2)C1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(3-methylcyclohexyl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone;oxalic acid?
The InChIKey is KRFAEPWYZRNQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2.C2H2O4/c1-18-5-4-8-21(15-18)24-11-13-25(14-12-24)23(26)17-27-22-10-9-19-6-2-3-7-20(19)16-22;3-1(4)2(5)6/h2-3,6-7,9-10,16,18,21H,4-5,8,11-15,17H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(3-methylcyclohexyl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone;oxalic acid?
1-[4-(3-methylcyclohexyl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone;oxalic acid has a molecular weight of 456.54 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylcyclohexyl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone;oxalic acid is sourced from PubChem (CID 17369402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).