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

C27H34N2O6 — CID 2880017

IUPAC2-(4-methylphenoxy)-1-[4-(4-phenylcyclohexyl)piperazin-1-yl]ethanone;oxalic acid
SMILESCc1ccc(OCC(=O)N2CCN(C3CCC(c4ccccc4)CC3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C25H32N2O2.C2H2O4/c1-20-7-13-24(14-8-20)29-19-25(28)27-17-15-26(16-18-27)23-11-9-22(10-12-23)21-5-3-2-4-6-21;3-1(4)2(5)6/h2-8,13-14,22-23H,9-12,15-19H2,1H3;(H,3,4)(H,5,6)
InChIKeyKDOSZSSQWZQYFB-UHFFFAOYSA-N
MW482.58 g/mol
LogP3.40
Rot. Bonds5

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

2-(4-methylphenoxy)-1-[4-(4-phenylcyclohexyl)piperazin-1-yl]ethanone;oxalic acid (PubChem CID 2880017) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is 2-(4-methylphenoxy)-1-[4-(4-phenylcyclohexyl)piperazin-1-yl]ethanone;oxalic acid.

Molecular Properties

Compound Name2-(4-methylphenoxy)-1-[4-(4-phenylcyclohexyl)piperazin-1-yl]ethanone;oxalic acid
PubChem CID2880017
Molecular FormulaC27H34N2O6
Molecular Weight482.58 g/mol
Exact Mass482.24
IUPAC Name2-(4-methylphenoxy)-1-[4-(4-phenylcyclohexyl)piperazin-1-yl]ethanone;oxalic acid
SMILESCc1ccc(OCC(=O)N2CCN(C3CCC(c4ccccc4)CC3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C25H32N2O2.C2H2O4/c1-20-7-13-24(14-8-20)29-19-25(28)27-17-15-26(16-18-27)23-11-9-22(10-12-23)21-5-3-2-4-6-21;3-1(4)2(5)6/h2-8,13-14,22-23H,9-12,15-19H2,1H3;(H,3,4)(H,5,6)
InChIKeyKDOSZSSQWZQYFB-UHFFFAOYSA-N
XLogP3.40
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)-1-[4-(4-phenylcyclohexyl)piperazin-1-yl]ethanone;oxalic acid?
The IUPAC name of 2-(4-methylphenoxy)-1-[4-(4-phenylcyclohexyl)piperazin-1-yl]ethanone;oxalic acid (CID 2880017) is 2-(4-methylphenoxy)-1-[4-(4-phenylcyclohexyl)piperazin-1-yl]ethanone;oxalic acid.
What is the SMILES notation for 2-(4-methylphenoxy)-1-[4-(4-phenylcyclohexyl)piperazin-1-yl]ethanone;oxalic acid?
The canonical SMILES for 2-(4-methylphenoxy)-1-[4-(4-phenylcyclohexyl)piperazin-1-yl]ethanone;oxalic acid is Cc1ccc(OCC(=O)N2CCN(C3CCC(c4ccccc4)CC3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 2-(4-methylphenoxy)-1-[4-(4-phenylcyclohexyl)piperazin-1-yl]ethanone;oxalic acid?
The InChIKey is KDOSZSSQWZQYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O2.C2H2O4/c1-20-7-13-24(14-8-20)29-19-25(28)27-17-15-26(16-18-27)23-11-9-22(10-12-23)21-5-3-2-4-6-21;3-1(4)2(5)6/h2-8,13-14,22-23H,9-12,15-19H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 2-(4-methylphenoxy)-1-[4-(4-phenylcyclohexyl)piperazin-1-yl]ethanone;oxalic acid?
2-(4-methylphenoxy)-1-[4-(4-phenylcyclohexyl)piperazin-1-yl]ethanone;oxalic acid has a molecular weight of 482.58 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)-1-[4-(4-phenylcyclohexyl)piperazin-1-yl]ethanone;oxalic acid is sourced from PubChem (CID 2880017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).