1-[(4-ethylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid

C23H30N2O4S — CID 2901181

IUPAC1-[(4-ethylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
SMILESCCc1ccc(CN2CCN(Cc3ccc(SC)cc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C21H28N2S.C2H2O4/c1-3-18-4-6-19(7-5-18)16-22-12-14-23(15-13-22)17-20-8-10-21(24-2)11-9-20;3-1(4)2(5)6/h4-11H,3,12-17H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyOHIVEVABGHKNDQ-UHFFFAOYSA-N
MW430.57 g/mol
LogP3.44
Rot. Bonds6

About 1-[(4-ethylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid

1-[(4-ethylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid (PubChem CID 2901181) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is 1-[(4-ethylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(4-ethylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
PubChem CID2901181
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Name1-[(4-ethylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
SMILESCCc1ccc(CN2CCN(Cc3ccc(SC)cc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C21H28N2S.C2H2O4/c1-3-18-4-6-19(7-5-18)16-22-12-14-23(15-13-22)17-20-8-10-21(24-2)11-9-20;3-1(4)2(5)6/h4-11H,3,12-17H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyOHIVEVABGHKNDQ-UHFFFAOYSA-N
XLogP3.44
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.44
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-[(4-methylsulfanylphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
CID 126476545
1-(1-benzylpiperidin-4-yl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
CID 90483967
1-[(4-ethoxyphenyl)methyl]-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid
CID 2902011
[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-(4-phenylphenyl)methanone;oxalic acid
CID 17366305
1-ethylsulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazine
CID 719602
1-[(4-ethylphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine;oxalic acid
CID 90483325
1-ethyl-4-methylsulfanylbenzene
CID 142218139
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
CID 2902948
bis(1-[(4-ethylphenyl)methyl]-4-(4-methylcyclohexyl)piperazine);oxalic acid
CID 134264054
1-[(4-ethylphenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 881940
2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]propanoic acid
CID 62310090
1-benzylsulfonyl-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid
CID 2900486

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-[(4-ethylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid (CID 2901181) is 1-[(4-ethylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[(4-ethylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-[(4-ethylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid is CCc1ccc(CN2CCN(Cc3ccc(SC)cc3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(4-ethylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid?
The InChIKey is OHIVEVABGHKNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2S.C2H2O4/c1-3-18-4-6-19(7-5-18)16-22-12-14-23(15-13-22)17-20-8-10-21(24-2)11-9-20;3-1(4)2(5)6/h4-11H,3,12-17H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(4-ethylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid?
1-[(4-ethylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid has a molecular weight of 430.57 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 2901181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).