methyl 4-[methyl-(2-piperazin-1-ylacetyl)amino]butanoate

C12H23N3O3 — CID 54944719

IUPACmethyl 4-[methyl-(2-piperazin-1-ylacetyl)amino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)CN1CCNCC1
InChIInChI=1S/C12H23N3O3/c1-14(7-3-4-12(17)18-2)11(16)10-15-8-5-13-6-9-15/h13H,3-10H2,1-2H3
InChIKeyLIYLEYQJFBDANI-UHFFFAOYSA-N
MW257.33 g/mol
LogP-0.70
Rot. Bonds6

About methyl 4-[methyl-(2-piperazin-1-ylacetyl)amino]butanoate

methyl 4-[methyl-(2-piperazin-1-ylacetyl)amino]butanoate (PubChem CID 54944719) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is methyl 4-[methyl-(2-piperazin-1-ylacetyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[methyl-(2-piperazin-1-ylacetyl)amino]butanoate
PubChem CID54944719
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Namemethyl 4-[methyl-(2-piperazin-1-ylacetyl)amino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)CN1CCNCC1
InChIInChI=1S/C12H23N3O3/c1-14(7-3-4-12(17)18-2)11(16)10-15-8-5-13-6-9-15/h13H,3-10H2,1-2H3
InChIKeyLIYLEYQJFBDANI-UHFFFAOYSA-N
XLogP-0.70
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-N-(2-methylsulfonylethyl)-2-piperazin-1-ylacetamide
CID 79858894
N-methyl-N-(3-phenoxypropyl)-2-piperazin-1-ylacetamide
CID 60944727
ethyl 2-[methyl-(2-piperazin-1-ylacetyl)amino]acetate
CID 54969010
methyl 3-[[2-(1,4-diazepan-1-yl)acetyl]-(2-methylpropyl)amino]propanoate
CID 62837257
N-(2-cyclohexylethyl)-N-methyl-2-piperazin-1-ylacetamide
CID 115171715
methyl 3-[methyl(3-piperazin-1-ylpropylsulfamoyl)amino]propanoate;dihydrochloride
CID 119994388
methyl 4-[methyl-[2-(methylamino)acetyl]amino]butanoate
CID 60947887
N-methyl-N-(2-phenoxyethyl)-2-piperazin-1-ylacetamide
CID 60937635
2-[[2-(1,4-diazepan-1-yl)acetyl]-methylamino]acetic acid
CID 62838348
methyl 4-[(2-tert-butylsulfanylacetyl)-methylamino]butanoate
CID 54943106
methyl 4-[3-ethoxypropanoyl(methyl)amino]butanoate
CID 55210221
methyl 4-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]-methylamino]butanoate
CID 61107923

Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl-(2-piperazin-1-ylacetyl)amino]butanoate?
The IUPAC name of methyl 4-[methyl-(2-piperazin-1-ylacetyl)amino]butanoate (CID 54944719) is methyl 4-[methyl-(2-piperazin-1-ylacetyl)amino]butanoate.
What is the SMILES notation for methyl 4-[methyl-(2-piperazin-1-ylacetyl)amino]butanoate?
The canonical SMILES for methyl 4-[methyl-(2-piperazin-1-ylacetyl)amino]butanoate is COC(=O)CCCN(C)C(=O)CN1CCNCC1.
What is the InChIKey of methyl 4-[methyl-(2-piperazin-1-ylacetyl)amino]butanoate?
The InChIKey is LIYLEYQJFBDANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-14(7-3-4-12(17)18-2)11(16)10-15-8-5-13-6-9-15/h13H,3-10H2,1-2H3.
What are the key properties of methyl 4-[methyl-(2-piperazin-1-ylacetyl)amino]butanoate?
methyl 4-[methyl-(2-piperazin-1-ylacetyl)amino]butanoate has a molecular weight of 257.33 g/mol, XLogP of -0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl-(2-piperazin-1-ylacetyl)amino]butanoate is sourced from PubChem (CID 54944719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).