bis(1-[(4-ethylphenyl)methyl]-4-(4-methylcyclohexyl)piperazine);oxalic acid

C42H66N4O4 — CID 134264054

IUPACbis(1-[(4-ethylphenyl)methyl]-4-(4-methylcyclohexyl)piperazine);oxalic acid
SMILESCCc1ccc(CN2CCN(C3CCC(C)CC3)CC2)cc1.CCc1ccc(CN2CCN(C3CCC(C)CC3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/2C20H32N2.C2H2O4/c2*1-3-18-6-8-19(9-7-18)16-21-12-14-22(15-13-21)20-10-4-17(2)5-11-20;3-1(4)2(5)6/h2*6-9,17,20H,3-5,10-16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyCPAXLFVFMRNCOF-UHFFFAOYSA-N
MW691.01 g/mol
LogP7.05
Rot. Bonds8

About bis(1-[(4-ethylphenyl)methyl]-4-(4-methylcyclohexyl)piperazine);oxalic acid

bis(1-[(4-ethylphenyl)methyl]-4-(4-methylcyclohexyl)piperazine);oxalic acid (PubChem CID 134264054) has the molecular formula C42H66N4O4 and a molecular weight of 691.01 g/mol. Its IUPAC name is bis(1-[(4-ethylphenyl)methyl]-4-(4-methylcyclohexyl)piperazine);oxalic acid.

Molecular Properties

Compound Namebis(1-[(4-ethylphenyl)methyl]-4-(4-methylcyclohexyl)piperazine);oxalic acid
PubChem CID134264054
Molecular FormulaC42H66N4O4
Molecular Weight691.01 g/mol
Exact Mass690.51
IUPAC Namebis(1-[(4-ethylphenyl)methyl]-4-(4-methylcyclohexyl)piperazine);oxalic acid
SMILESCCc1ccc(CN2CCN(C3CCC(C)CC3)CC2)cc1.CCc1ccc(CN2CCN(C3CCC(C)CC3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/2C20H32N2.C2H2O4/c2*1-3-18-6-8-19(9-7-18)16-21-12-14-22(15-13-21)20-10-4-17(2)5-11-20;3-1(4)2(5)6/h2*6-9,17,20H,3-5,10-16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyCPAXLFVFMRNCOF-UHFFFAOYSA-N
XLogP7.05
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.01
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-bromophenyl)methyl]-4-(4-methylcyclohexyl)piperazine;oxalic acid
CID 17385190
1-[(4-fluorophenyl)methyl]-4-(4-methylcyclohexyl)piperazine;oxalic acid
CID 90483762
1-(4-methylcyclohexyl)-4-[(4-nitrophenyl)methyl]piperazine
CID 882791
1-[(2-bromophenyl)methyl]-4-(4-methylcyclohexyl)piperazine;oxalic acid
CID 2880126
1-[(4-chlorophenyl)methyl]-4-cycloheptylpiperazine;oxalic acid
CID 17366730
methyl 4-[(4-cyclopropylpiperazin-1-yl)methyl]benzoate
CID 61441365
1-[(4-ethylphenyl)methyl]-4-[(1R,3S)-3-methylcyclohexyl]piperazine
CID 1341022
1-benzyl-4-cyclohexylpiperazine;oxalic acid
CID 126476719
1-cycloheptyl-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid
CID 90483560
1-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]-4-methylpiperazine
CID 937246
1-(1-benzylpiperidin-4-yl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid
CID 17366692
1-(1-benzylpiperidin-4-yl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
CID 90483967

Frequently Asked Questions

What is the IUPAC name of bis(1-[(4-ethylphenyl)methyl]-4-(4-methylcyclohexyl)piperazine);oxalic acid?
The IUPAC name of bis(1-[(4-ethylphenyl)methyl]-4-(4-methylcyclohexyl)piperazine);oxalic acid (CID 134264054) is bis(1-[(4-ethylphenyl)methyl]-4-(4-methylcyclohexyl)piperazine);oxalic acid.
What is the SMILES notation for bis(1-[(4-ethylphenyl)methyl]-4-(4-methylcyclohexyl)piperazine);oxalic acid?
The canonical SMILES for bis(1-[(4-ethylphenyl)methyl]-4-(4-methylcyclohexyl)piperazine);oxalic acid is CCc1ccc(CN2CCN(C3CCC(C)CC3)CC2)cc1.CCc1ccc(CN2CCN(C3CCC(C)CC3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of bis(1-[(4-ethylphenyl)methyl]-4-(4-methylcyclohexyl)piperazine);oxalic acid?
The InChIKey is CPAXLFVFMRNCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H32N2.C2H2O4/c2*1-3-18-6-8-19(9-7-18)16-21-12-14-22(15-13-21)20-10-4-17(2)5-11-20;3-1(4)2(5)6/h2*6-9,17,20H,3-5,10-16H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of bis(1-[(4-ethylphenyl)methyl]-4-(4-methylcyclohexyl)piperazine);oxalic acid?
bis(1-[(4-ethylphenyl)methyl]-4-(4-methylcyclohexyl)piperazine);oxalic acid has a molecular weight of 691.01 g/mol, XLogP of 7.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[(4-ethylphenyl)methyl]-4-(4-methylcyclohexyl)piperazine);oxalic acid is sourced from PubChem (CID 134264054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).