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

C22H27ClN2O5 — CID 17366705

IUPAC1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCCOc1ccc(CN2CCN(Cc3cccc(Cl)c3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H25ClN2O.C2H2O4/c1-2-24-20-8-6-17(7-9-20)15-22-10-12-23(13-11-22)16-18-4-3-5-19(21)14-18;3-1(4)2(5)6/h3-9,14H,2,10-13,15-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyXZYJBLWKIFOBAG-UHFFFAOYSA-N
MW434.92 g/mol
LogP3.21
Rot. Bonds6

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

1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid (PubChem CID 17366705) has the molecular formula C22H27ClN2O5 and a molecular weight of 434.92 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid
PubChem CID17366705
Molecular FormulaC22H27ClN2O5
Molecular Weight434.92 g/mol
Exact Mass434.16
IUPAC Name1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid
SMILESCCOc1ccc(CN2CCN(Cc3cccc(Cl)c3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H25ClN2O.C2H2O4/c1-2-24-20-8-6-17(7-9-20)15-22-10-12-23(13-11-22)16-18-4-3-5-19(21)14-18;3-1(4)2(5)6/h3-9,14H,2,10-13,15-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyXZYJBLWKIFOBAG-UHFFFAOYSA-N
XLogP3.21
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(4-ethoxyphenyl)methyl]-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid
CID 2902011
1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid
CID 45156065
1-[(3-chlorophenyl)methyl]-4-(4-ethoxyphenyl)sulfonylpiperazine
CID 8746856
1-[(4-bromophenyl)methyl]-4-[(3-chlorophenyl)methyl]piperazine;oxalic acid
CID 2873915
1-[(4-ethoxyphenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine
CID 2168286
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
CID 17366016
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone;oxalic acid
CID 163329557
1-[(3-chlorophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine;oxalic acid
CID 17366067
1-(3-chlorophenyl)-3-(4-ethoxyphenyl)propan-2-one
CID 160743343
1-(benzenesulfonyl)-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid
CID 17365974
ethyl 1-[(3-chlorophenyl)methyl]piperidine-4-carboxylate
CID 764602

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid (CID 17366705) is 1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid is CCOc1ccc(CN2CCN(Cc3cccc(Cl)c3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid?
The InChIKey is XZYJBLWKIFOBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O.C2H2O4/c1-2-24-20-8-6-17(7-9-20)15-22-10-12-23(13-11-22)16-18-4-3-5-19(21)14-18;3-1(4)2(5)6/h3-9,14H,2,10-13,15-16H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid?
1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid has a molecular weight of 434.92 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 17366705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).