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

C20H29ClN2O4 — CID 2879237

IUPAC1-[(3-chlorophenyl)methyl]-4-(3-methylcyclohexyl)piperazine;oxalic acid
SMILESCC1CCCC(N2CCN(Cc3cccc(Cl)c3)CC2)C1.O=C(O)C(=O)O
InChIInChI=1S/C18H27ClN2.C2H2O4/c1-15-4-2-7-18(12-15)21-10-8-20(9-11-21)14-16-5-3-6-17(19)13-16;3-1(4)2(5)6/h3,5-6,13,15,18H,2,4,7-12,14H2,1H3;(H,3,4)(H,5,6)
InChIKeyRXKMCZGDYJRRHR-UHFFFAOYSA-N
MW396.92 g/mol
LogP3.19
Rot. Bonds3

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

1-[(3-chlorophenyl)methyl]-4-(3-methylcyclohexyl)piperazine;oxalic acid (PubChem CID 2879237) has the molecular formula C20H29ClN2O4 and a molecular weight of 396.92 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-4-(3-methylcyclohexyl)piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-4-(3-methylcyclohexyl)piperazine;oxalic acid
PubChem CID2879237
Molecular FormulaC20H29ClN2O4
Molecular Weight396.92 g/mol
Exact Mass396.18
IUPAC Name1-[(3-chlorophenyl)methyl]-4-(3-methylcyclohexyl)piperazine;oxalic acid
SMILESCC1CCCC(N2CCN(Cc3cccc(Cl)c3)CC2)C1.O=C(O)C(=O)O
InChIInChI=1S/C18H27ClN2.C2H2O4/c1-15-4-2-7-18(12-15)21-10-8-20(9-11-21)14-16-5-3-6-17(19)13-16;3-1(4)2(5)6/h3,5-6,13,15,18H,2,4,7-12,14H2,1H3;(H,3,4)(H,5,6)
InChIKeyRXKMCZGDYJRRHR-UHFFFAOYSA-N
XLogP3.19
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 53.19
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
N-benzyl-1-[(3-chlorophenyl)methyl]-N-methylpiperidine-3-carboxamide;oxalic acid
CID 16193085
1-[4-(3-Chloro-benzyl)-piperazin-1-yl]-2-phenyl-ethanone
CID 17385010
(3-Chloro-phenyl)-(4-cyclohexyl-piperazin-1-yl)-methanone
CID 23724454
(Z)-but-2-enedioic acid;1-[(2-chlorophenyl)-(3-chlorophenyl)methyl]-4-methylpiperazine
CID 15945572
1-[(3-Chlorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 90486098
Ethylenediamine, N-(alpha-(p-chlorophenyl)benzyl)-N',N'-dimethyl-, dioxalate
CID 32115
Ethylenediamine, N-(alpha-(p-chlorophenyl)benzyl)-N,N',N'-trimethyl-, dioxalate
CID 32117
2-[3-[4-[(4-Chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-methylpropoxy]acetic acid;hydrochloride
CID 45261053
1-[(3-Chlorophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid
CID 2902878
1-[(3-Chlorophenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
CID 17366938
1-(3-Chlorobenzyl)-4-(ethylsulfonyl)piperazine oxalate
CID 45928416

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-4-(3-methylcyclohexyl)piperazine;oxalic acid?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-4-(3-methylcyclohexyl)piperazine;oxalic acid (CID 2879237) is 1-[(3-chlorophenyl)methyl]-4-(3-methylcyclohexyl)piperazine;oxalic acid.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-4-(3-methylcyclohexyl)piperazine;oxalic acid?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-4-(3-methylcyclohexyl)piperazine;oxalic acid is CC1CCCC(N2CCN(Cc3cccc(Cl)c3)CC2)C1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-4-(3-methylcyclohexyl)piperazine;oxalic acid?
The InChIKey is RXKMCZGDYJRRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2.C2H2O4/c1-15-4-2-7-18(12-15)21-10-8-20(9-11-21)14-16-5-3-6-17(19)13-16;3-1(4)2(5)6/h3,5-6,13,15,18H,2,4,7-12,14H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(3-chlorophenyl)methyl]-4-(3-methylcyclohexyl)piperazine;oxalic acid?
1-[(3-chlorophenyl)methyl]-4-(3-methylcyclohexyl)piperazine;oxalic acid has a molecular weight of 396.92 g/mol, XLogP of 3.19, 3 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-(3-methylcyclohexyl)piperazine;oxalic acid is sourced from PubChem (CID 2879237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).