1-[(2-bromophenyl)methyl]-4-(4-methylcyclohexyl)piperazine;oxalic acid

C20H29BrN2O4 — CID 2880126

IUPAC1-[(2-bromophenyl)methyl]-4-(4-methylcyclohexyl)piperazine;oxalic acid
SMILESCC1CCC(N2CCN(Cc3ccccc3Br)CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C18H27BrN2.C2H2O4/c1-15-6-8-17(9-7-15)21-12-10-20(11-13-21)14-16-4-2-3-5-18(16)19;3-1(4)2(5)6/h2-5,15,17H,6-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyXZTAYJREKFQIQV-UHFFFAOYSA-N
MW441.37 g/mol
LogP3.30
Rot. Bonds3

About 1-[(2-bromophenyl)methyl]-4-(4-methylcyclohexyl)piperazine;oxalic acid

1-[(2-bromophenyl)methyl]-4-(4-methylcyclohexyl)piperazine;oxalic acid (PubChem CID 2880126) has the molecular formula C20H29BrN2O4 and a molecular weight of 441.37 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-4-(4-methylcyclohexyl)piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-4-(4-methylcyclohexyl)piperazine;oxalic acid
PubChem CID2880126
Molecular FormulaC20H29BrN2O4
Molecular Weight441.37 g/mol
Exact Mass440.13
IUPAC Name1-[(2-bromophenyl)methyl]-4-(4-methylcyclohexyl)piperazine;oxalic acid
SMILESCC1CCC(N2CCN(Cc3ccccc3Br)CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C18H27BrN2.C2H2O4/c1-15-6-8-17(9-7-15)21-12-10-20(11-13-21)14-16-4-2-3-5-18(16)19;3-1(4)2(5)6/h2-5,15,17H,6-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyXZTAYJREKFQIQV-UHFFFAOYSA-N
XLogP3.30
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-bromophenyl)methyl]-4-cyclopentylpiperazine;oxalic acid
CID 90483831
1-[1-[(2-bromophenyl)methyl]piperidin-4-yl]-4-phenylpiperazine;oxalic acid
CID 17369209
1-[(2-bromophenyl)methyl]-4-cyclopentylpiperazine
CID 7026530
1-[(4-bromophenyl)methyl]-4-(4-methylcyclohexyl)piperazine;oxalic acid
CID 17385190
1-[(2-bromophenyl)methyl]-4-[(1R,3S)-3-methylcyclohexyl]piperazine
CID 1360754
bis(1-[(4-ethylphenyl)methyl]-4-(4-methylcyclohexyl)piperazine);oxalic acid
CID 134264054
1-[(4-fluorophenyl)methyl]-4-(4-methylcyclohexyl)piperazine;oxalic acid
CID 90483762
4-methyl-1-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]piperidine;oxalic acid
CID 2911508
(3S,5S)-1-[1-[(2-bromophenyl)methyl]piperidin-4-yl]-3,5-dimethylpiperidine
CID 7026651
1-[(2-bromophenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine;oxalic acid
CID 17367315
1-[(2-bromophenyl)methyl]-4-(4-methylpiperidin-1-ium-1-yl)piperidine;2-hydroxy-2-oxoacetate
CID 44662928
1-[(2-chlorophenyl)methyl]-4-cyclopentylpiperazine;oxalic acid
CID 17366702

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-4-(4-methylcyclohexyl)piperazine;oxalic acid?
The IUPAC name of 1-[(2-bromophenyl)methyl]-4-(4-methylcyclohexyl)piperazine;oxalic acid (CID 2880126) is 1-[(2-bromophenyl)methyl]-4-(4-methylcyclohexyl)piperazine;oxalic acid.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-4-(4-methylcyclohexyl)piperazine;oxalic acid?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-4-(4-methylcyclohexyl)piperazine;oxalic acid is CC1CCC(N2CCN(Cc3ccccc3Br)CC2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-4-(4-methylcyclohexyl)piperazine;oxalic acid?
The InChIKey is XZTAYJREKFQIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2.C2H2O4/c1-15-6-8-17(9-7-15)21-12-10-20(11-13-21)14-16-4-2-3-5-18(16)19;3-1(4)2(5)6/h2-5,15,17H,6-14H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(2-bromophenyl)methyl]-4-(4-methylcyclohexyl)piperazine;oxalic acid?
1-[(2-bromophenyl)methyl]-4-(4-methylcyclohexyl)piperazine;oxalic acid has a molecular weight of 441.37 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-4-(4-methylcyclohexyl)piperazine;oxalic acid is sourced from PubChem (CID 2880126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).