ethyl 4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoate

C11H21N3O3 — CID 78911891

IUPACethyl 4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NN1CCN(C)CC1
InChIInChI=1S/C11H21N3O3/c1-3-17-11(16)5-4-10(15)12-14-8-6-13(2)7-9-14/h3-9H2,1-2H3,(H,12,15)
InChIKeyHZCIQKIFYYZHHP-UHFFFAOYSA-N
MW243.31 g/mol
LogP-0.39
Rot. Bonds5

About ethyl 4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoate

ethyl 4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoate (PubChem CID 78911891) has the molecular formula C11H21N3O3 and a molecular weight of 243.31 g/mol. Its IUPAC name is ethyl 4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoate
PubChem CID78911891
Molecular FormulaC11H21N3O3
Molecular Weight243.31 g/mol
Exact Mass243.16
IUPAC Nameethyl 4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NN1CCN(C)CC1
InChIInChI=1S/C11H21N3O3/c1-3-17-11(16)5-4-10(15)12-14-8-6-13(2)7-9-14/h3-9H2,1-2H3,(H,12,15)
InChIKeyHZCIQKIFYYZHHP-UHFFFAOYSA-N
XLogP-0.39
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoate (CID 78911891) is ethyl 4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoate is CCOC(=O)CCC(=O)NN1CCN(C)CC1.
What is the InChIKey of ethyl 4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoate?
The InChIKey is HZCIQKIFYYZHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3/c1-3-17-11(16)5-4-10(15)12-14-8-6-13(2)7-9-14/h3-9H2,1-2H3,(H,12,15).
What are the key properties of ethyl 4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoate?
ethyl 4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoate has a molecular weight of 243.31 g/mol, XLogP of -0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoate is sourced from PubChem (CID 78911891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).