1-[(2,6-dichlorophenyl)methyl]-4-methylpiperazine;oxalic acid

C14H18Cl2N2O4 — CID 45109716

IUPAC1-[(2,6-dichlorophenyl)methyl]-4-methylpiperazine;oxalic acid
SMILESCN1CCN(Cc2c(Cl)cccc2Cl)CC1.O=C(O)C(=O)O
InChIInChI=1S/C12H16Cl2N2.C2H2O4/c1-15-5-7-16(8-6-15)9-10-11(13)3-2-4-12(10)14;3-1(4)2(5)6/h2-4H,5-9H2,1H3;(H,3,4)(H,5,6)
InChIKeyXJEPVWSPUAKRMM-UHFFFAOYSA-N
MW349.21 g/mol
LogP1.90
Rot. Bonds2

About 1-[(2,6-dichlorophenyl)methyl]-4-methylpiperazine;oxalic acid

1-[(2,6-dichlorophenyl)methyl]-4-methylpiperazine;oxalic acid (PubChem CID 45109716) has the molecular formula C14H18Cl2N2O4 and a molecular weight of 349.21 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenyl)methyl]-4-methylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[(2,6-dichlorophenyl)methyl]-4-methylpiperazine;oxalic acid
PubChem CID45109716
Molecular FormulaC14H18Cl2N2O4
Molecular Weight349.21 g/mol
Exact Mass348.06
IUPAC Name1-[(2,6-dichlorophenyl)methyl]-4-methylpiperazine;oxalic acid
SMILESCN1CCN(Cc2c(Cl)cccc2Cl)CC1.O=C(O)C(=O)O
InChIInChI=1S/C12H16Cl2N2.C2H2O4/c1-15-5-7-16(8-6-15)9-10-11(13)3-2-4-12(10)14;3-1(4)2(5)6/h2-4H,5-9H2,1H3;(H,3,4)(H,5,6)
InChIKeyXJEPVWSPUAKRMM-UHFFFAOYSA-N
XLogP1.90
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 51.90
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-(4-Chlorobenzyl)-4-(3-methylbenzyl)piperazine oxalate
CID 2874471
1-[(2,6-Dichlorophenyl)methyl]-4-ethylpiperazine
CID 782939
1-[(2,6-Dichlorophenyl)methyl]-4-methylpiperazine
CID 677774
1-(3-Chlorobenzyl)-4-(ethylsulfonyl)piperazine oxalate
CID 45928416
1-[(3-Chlorophenyl)methyl]-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid
CID 2878612
1-[4-[(2,6-Dichlorophenyl)methyl]piperazin-1-yl]ethanone
CID 756857
N'-benzyl-N'-[(4-chlorophenyl)methyl]-N,N-dimethylethane-1,2-diamine;oxalic acid
CID 45109743
1-(2-chlorophenyl)-N1,N1-diethylethane-1,2-diamine oxalate
CID 71779171
2-[4-[(2-Chloro-6-fluorophenyl)methyl]piperazin-1-yl]acetic acid
CID 43397313
Acetic acid;1-[(2,6-dichlorophenyl)methyl]piperidine;trifluoromethylbenzene
CID 143215668
1-[(2-Chlorophenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine;oxalic acid
CID 2874262
1-[(2-Chlorophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid
CID 2874376

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-4-methylpiperazine;oxalic acid?
The IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-4-methylpiperazine;oxalic acid (CID 45109716) is 1-[(2,6-dichlorophenyl)methyl]-4-methylpiperazine;oxalic acid.
What is the SMILES notation for 1-[(2,6-dichlorophenyl)methyl]-4-methylpiperazine;oxalic acid?
The canonical SMILES for 1-[(2,6-dichlorophenyl)methyl]-4-methylpiperazine;oxalic acid is CN1CCN(Cc2c(Cl)cccc2Cl)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(2,6-dichlorophenyl)methyl]-4-methylpiperazine;oxalic acid?
The InChIKey is XJEPVWSPUAKRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2.C2H2O4/c1-15-5-7-16(8-6-15)9-10-11(13)3-2-4-12(10)14;3-1(4)2(5)6/h2-4H,5-9H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(2,6-dichlorophenyl)methyl]-4-methylpiperazine;oxalic acid?
1-[(2,6-dichlorophenyl)methyl]-4-methylpiperazine;oxalic acid has a molecular weight of 349.21 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dichlorophenyl)methyl]-4-methylpiperazine;oxalic acid is sourced from PubChem (CID 45109716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).