ethyl 2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3-methylbutanoate

C14H29N2O2+ — CID 3065844

IUPACethyl 2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3-methylbutanoate
SMILESCCOC(=O)C(C(C)C)N1CC[N+](C)(CC)CC1
InChIInChI=1S/C14H29N2O2/c1-6-16(5)10-8-15(9-11-16)13(12(3)4)14(17)18-7-2/h12-13H,6-11H2,1-5H3/q+1
InChIKeyKOHBJLBSAPGOCC-UHFFFAOYSA-N
MW257.40 g/mol
LogP1.36
Rot. Bonds5

About ethyl 2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3-methylbutanoate

ethyl 2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3-methylbutanoate (PubChem CID 3065844) has the molecular formula C14H29N2O2+ and a molecular weight of 257.40 g/mol. Its IUPAC name is ethyl 2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3-methylbutanoate
PubChem CID3065844
Molecular FormulaC14H29N2O2+
Molecular Weight257.40 g/mol
Exact Mass257.22
IUPAC Nameethyl 2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3-methylbutanoate
SMILESCCOC(=O)C(C(C)C)N1CC[N+](C)(CC)CC1
InChIInChI=1S/C14H29N2O2/c1-6-16(5)10-8-15(9-11-16)13(12(3)4)14(17)18-7-2/h12-13H,6-11H2,1-5H3/q+1
InChIKeyKOHBJLBSAPGOCC-UHFFFAOYSA-N
XLogP1.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3-methylbutanoate?
The IUPAC name of ethyl 2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3-methylbutanoate (CID 3065844) is ethyl 2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3-methylbutanoate.
What is the SMILES notation for ethyl 2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3-methylbutanoate?
The canonical SMILES for ethyl 2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3-methylbutanoate is CCOC(=O)C(C(C)C)N1CC[N+](C)(CC)CC1.
What is the InChIKey of ethyl 2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3-methylbutanoate?
The InChIKey is KOHBJLBSAPGOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N2O2/c1-6-16(5)10-8-15(9-11-16)13(12(3)4)14(17)18-7-2/h12-13H,6-11H2,1-5H3/q+1.
What are the key properties of ethyl 2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3-methylbutanoate?
ethyl 2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3-methylbutanoate has a molecular weight of 257.40 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3-methylbutanoate is sourced from PubChem (CID 3065844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).