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

C20H29ClN2O4 — CID 17366730

IUPAC1-[(4-chlorophenyl)methyl]-4-cycloheptylpiperazine;oxalic acid
SMILESClc1ccc(CN2CCN(C3CCCCCC3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H27ClN2.C2H2O4/c19-17-9-7-16(8-10-17)15-20-11-13-21(14-12-20)18-5-3-1-2-4-6-18;3-1(4)2(5)6/h7-10,18H,1-6,11-15H2;(H,3,4)(H,5,6)
InChIKeyJCYWWTKASXQRED-UHFFFAOYSA-N
MW396.92 g/mol
LogP3.34
Rot. Bonds3

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

1-[(4-chlorophenyl)methyl]-4-cycloheptylpiperazine;oxalic acid (PubChem CID 17366730) has the molecular formula C20H29ClN2O4 and a molecular weight of 396.92 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-4-cycloheptylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-4-cycloheptylpiperazine;oxalic acid
PubChem CID17366730
Molecular FormulaC20H29ClN2O4
Molecular Weight396.92 g/mol
Exact Mass396.18
IUPAC Name1-[(4-chlorophenyl)methyl]-4-cycloheptylpiperazine;oxalic acid
SMILESClc1ccc(CN2CCN(C3CCCCCC3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H27ClN2.C2H2O4/c19-17-9-7-16(8-10-17)15-20-11-13-21(14-12-20)18-5-3-1-2-4-6-18;3-1(4)2(5)6/h7-10,18H,1-6,11-15H2;(H,3,4)(H,5,6)
InChIKeyJCYWWTKASXQRED-UHFFFAOYSA-N
XLogP3.34
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 ≤ 53.34
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-benzyl-4-cyclohexylpiperazine;oxalic acid
CID 126476719
1-cycloheptyl-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid
CID 90483560
1-[(2-chlorophenyl)methyl]-4-cyclopentylpiperazine;oxalic acid
CID 17366702
2-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]ethanol
CID 754265
1-(1-benzylpiperidin-4-yl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid
CID 17366692
bis(1-[(4-ethylphenyl)methyl]-4-(4-methylcyclohexyl)piperazine);oxalic acid
CID 134264054
1-[(4-bromophenyl)methyl]-4-(4-methylcyclohexyl)piperazine;oxalic acid
CID 17385190
1-[(4-fluorophenyl)methyl]-4-(4-methylcyclohexyl)piperazine;oxalic acid
CID 90483762
2-(4-chlorophenoxy)-1-(4-cycloheptylpiperazin-1-yl)ethanone;oxalic acid
CID 2881105
1-[(4-chlorophenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 45109747
2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)phenyl]acetic acid
CID 105346116
1-[(2-bromophenyl)methyl]-4-cyclopentylpiperazine;oxalic acid
CID 90483831

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-4-cycloheptylpiperazine;oxalic acid?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-4-cycloheptylpiperazine;oxalic acid (CID 17366730) is 1-[(4-chlorophenyl)methyl]-4-cycloheptylpiperazine;oxalic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-4-cycloheptylpiperazine;oxalic acid?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-4-cycloheptylpiperazine;oxalic acid is Clc1ccc(CN2CCN(C3CCCCCC3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-4-cycloheptylpiperazine;oxalic acid?
The InChIKey is JCYWWTKASXQRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2.C2H2O4/c19-17-9-7-16(8-10-17)15-20-11-13-21(14-12-20)18-5-3-1-2-4-6-18;3-1(4)2(5)6/h7-10,18H,1-6,11-15H2;(H,3,4)(H,5,6).
What are the key properties of 1-[(4-chlorophenyl)methyl]-4-cycloheptylpiperazine;oxalic acid?
1-[(4-chlorophenyl)methyl]-4-cycloheptylpiperazine;oxalic acid has a molecular weight of 396.92 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-4-cycloheptylpiperazine;oxalic acid is sourced from PubChem (CID 17366730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).