1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid

C14H19ClN2O4 — CID 45156065

IUPAC1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid
SMILESCN1CCN(Cc2cccc(Cl)c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C12H17ClN2.C2H2O4/c1-14-5-7-15(8-6-14)10-11-3-2-4-12(13)9-11;3-1(4)2(5)6/h2-4,9H,5-8,10H2,1H3;(H,3,4)(H,5,6)
InChIKeyIKZXOCJAVDLDEG-UHFFFAOYSA-N
MW314.77 g/mol
LogP1.24
Rot. Bonds2

About 1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid

1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid (PubChem CID 45156065) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid
PubChem CID45156065
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Name1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid
SMILESCN1CCN(Cc2cccc(Cl)c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C12H17ClN2.C2H2O4/c1-14-5-7-15(8-6-14)10-11-3-2-4-12(13)9-11;3-1(4)2(5)6/h2-4,9H,5-8,10H2,1H3;(H,3,4)(H,5,6)
InChIKeyIKZXOCJAVDLDEG-UHFFFAOYSA-N
XLogP1.24
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 51.24
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-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperazine;oxalic acid
CID 2874542
1-[(3-chlorophenyl)methyl]-4-methyl-1,4-diazepane
CID 764025
1-[(4-bromophenyl)methyl]-4-[(3-chlorophenyl)methyl]piperazine;oxalic acid
CID 2873915
1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid
CID 17366705
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone;oxalic acid
CID 52994628
methyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate
CID 110399100
1-[(3-chlorophenyl)methyl]pyrrolidine;ethane;methanol
CID 145435843
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid
CID 648267
1-[(3-chlorophenyl)methyl]pyrrolidine
CID 12738005
1-(2-bromoethyl)-4-[(3-chlorophenyl)methyl]piperazine
CID 80675337
1-[(3-chlorophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine;oxalic acid
CID 17366067
1-benzyl-4-methylpiperazine;formic acid
CID 54605116

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid (CID 45156065) is 1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid is CN1CCN(Cc2cccc(Cl)c2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid?
The InChIKey is IKZXOCJAVDLDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2.C2H2O4/c1-14-5-7-15(8-6-14)10-11-3-2-4-12(13)9-11;3-1(4)2(5)6/h2-4,9H,5-8,10H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid?
1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid has a molecular weight of 314.77 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid is sourced from PubChem (CID 45156065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).