ethyl 3-methyl-2-(4-methylpiperazin-1-yl)butanoate

C12H24N2O2 — CID 20833930

IUPACethyl 3-methyl-2-(4-methylpiperazin-1-yl)butanoate
SMILESCCOC(=O)C(C(C)C)N1CCN(C)CC1
InChIInChI=1S/C12H24N2O2/c1-5-16-12(15)11(10(2)3)14-8-6-13(4)7-9-14/h10-11H,5-9H2,1-4H3
InChIKeyIRVOSFPMIUONFZ-UHFFFAOYSA-N
MW228.34 g/mol
LogP0.82
Rot. Bonds4

About ethyl 3-methyl-2-(4-methylpiperazin-1-yl)butanoate

ethyl 3-methyl-2-(4-methylpiperazin-1-yl)butanoate (PubChem CID 20833930) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is ethyl 3-methyl-2-(4-methylpiperazin-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-(4-methylpiperazin-1-yl)butanoate
PubChem CID20833930
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Nameethyl 3-methyl-2-(4-methylpiperazin-1-yl)butanoate
SMILESCCOC(=O)C(C(C)C)N1CCN(C)CC1
InChIInChI=1S/C12H24N2O2/c1-5-16-12(15)11(10(2)3)14-8-6-13(4)7-9-14/h10-11H,5-9H2,1-4H3
InChIKeyIRVOSFPMIUONFZ-UHFFFAOYSA-N
XLogP0.82
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl 3-methyl-2-piperazin-1-ylpentanoate
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ethyl (2R)-2-(2,5-dimethylpyrrol-1-yl)-3-methylbutanoate
CID 97312210
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ethyl 2-(1,4-diazepan-1-yl)-3-methylpentanoate
CID 61319156
ethyl 3-(4-methylpiperazin-1-yl)-5-methylsulfanylpentanoate
CID 65422300
methyl 2-(4-methylpiperazin-1-yl)hexanoate
CID 115608220
ethyl 2-(4-methyl-1,4-diazepan-1-yl)-2-phenylacetate
CID 103600878
ethyl 2-(3,3,4-trimethylpiperazin-1-yl)propanoate
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methyl 3-methyl-2-pyrrolidin-1-ylbutanoate
CID 43866498

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-(4-methylpiperazin-1-yl)butanoate?
The IUPAC name of ethyl 3-methyl-2-(4-methylpiperazin-1-yl)butanoate (CID 20833930) is ethyl 3-methyl-2-(4-methylpiperazin-1-yl)butanoate.
What is the SMILES notation for ethyl 3-methyl-2-(4-methylpiperazin-1-yl)butanoate?
The canonical SMILES for ethyl 3-methyl-2-(4-methylpiperazin-1-yl)butanoate is CCOC(=O)C(C(C)C)N1CCN(C)CC1.
What is the InChIKey of ethyl 3-methyl-2-(4-methylpiperazin-1-yl)butanoate?
The InChIKey is IRVOSFPMIUONFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-5-16-12(15)11(10(2)3)14-8-6-13(4)7-9-14/h10-11H,5-9H2,1-4H3.
What are the key properties of ethyl 3-methyl-2-(4-methylpiperazin-1-yl)butanoate?
ethyl 3-methyl-2-(4-methylpiperazin-1-yl)butanoate has a molecular weight of 228.34 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-(4-methylpiperazin-1-yl)butanoate is sourced from PubChem (CID 20833930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).