ethyl 4-(4-methylpiperazine-1,4-diium-1-yl)butanoate

C11H24N2O2+2 — CID 4575872

IUPACethyl 4-(4-methylpiperazine-1,4-diium-1-yl)butanoate
SMILESCCOC(=O)CCC[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C11H22N2O2/c1-3-15-11(14)5-4-6-13-9-7-12(2)8-10-13/h3-10H2,1-2H3/p+2
InChIKeyOYLUXBIBVCAYHD-UHFFFAOYSA-P
MW216.32 g/mol
LogP-2.26
Rot. Bonds5

About ethyl 4-(4-methylpiperazine-1,4-diium-1-yl)butanoate

ethyl 4-(4-methylpiperazine-1,4-diium-1-yl)butanoate (PubChem CID 4575872) has the molecular formula C11H24N2O2+2 and a molecular weight of 216.32 g/mol. Its IUPAC name is ethyl 4-(4-methylpiperazine-1,4-diium-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(4-methylpiperazine-1,4-diium-1-yl)butanoate
PubChem CID4575872
Molecular FormulaC11H24N2O2+2
Molecular Weight216.32 g/mol
Exact Mass216.18
IUPAC Nameethyl 4-(4-methylpiperazine-1,4-diium-1-yl)butanoate
SMILESCCOC(=O)CCC[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C11H22N2O2/c1-3-15-11(14)5-4-6-13-9-7-12(2)8-10-13/h3-10H2,1-2H3/p+2
InChIKeyOYLUXBIBVCAYHD-UHFFFAOYSA-P
XLogP-2.26
TPSA35.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 5-2.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl 4-oxo-4-(3-oxopiperazin-1-yl)butanoate
CID 2133505
Methyl 4-(morpholin-4-yl)butanoate--hydrogen chloride (1/1)
CID 44857
Ethyl 3-(piperazin-1-yl)propanoate
CID 2736466
Methyl 4-(piperazin-1-yl)butanoate dihydrochloride
CID 165946673
4-(Piperazin-1-YL)butanoic acid
CID 19758953
Methyl 4-(piperazin-1-yl)butanoate
CID 43377669
Ethyl 4-(4-Methyl-1-piperazinyl)butanoate
CID 914998
Ethyl 4-[3-(2,2,2-trifluoroethylamino)piperidin-1-yl]butanoate
CID 136574565
Ethyl 3,3-difluoro-4-{[2-(methylamino)ethyl](2,2,2-trifluoroethyl)amino}butanoate
CID 165740989
Ethyl 2-(piperazin-2-yl)acetate
CID 10749720
1-Piperazinebutanoic acid, ethyl ester
CID 10798105
Ethyl 2-(4-methylpiperazin-2-yl)acetate
CID 12896138

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylpiperazine-1,4-diium-1-yl)butanoate?
The IUPAC name of ethyl 4-(4-methylpiperazine-1,4-diium-1-yl)butanoate (CID 4575872) is ethyl 4-(4-methylpiperazine-1,4-diium-1-yl)butanoate.
What is the SMILES notation for ethyl 4-(4-methylpiperazine-1,4-diium-1-yl)butanoate?
The canonical SMILES for ethyl 4-(4-methylpiperazine-1,4-diium-1-yl)butanoate is CCOC(=O)CCC[NH+]1CC[NH+](C)CC1.
What is the InChIKey of ethyl 4-(4-methylpiperazine-1,4-diium-1-yl)butanoate?
The InChIKey is OYLUXBIBVCAYHD-UHFFFAOYSA-P. The full InChI is InChI=1S/C11H22N2O2/c1-3-15-11(14)5-4-6-13-9-7-12(2)8-10-13/h3-10H2,1-2H3/p+2.
What are the key properties of ethyl 4-(4-methylpiperazine-1,4-diium-1-yl)butanoate?
ethyl 4-(4-methylpiperazine-1,4-diium-1-yl)butanoate has a molecular weight of 216.32 g/mol, XLogP of -2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methylpiperazine-1,4-diium-1-yl)butanoate is sourced from PubChem (CID 4575872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).