methyl 4-[(4-methylpiperazin-1-yl)amino]butanoate

C10H21N3O2 — CID 83020824

IUPACmethyl 4-[(4-methylpiperazin-1-yl)amino]butanoate
SMILESCOC(=O)CCCNN1CCN(C)CC1
InChIInChI=1S/C10H21N3O2/c1-12-6-8-13(9-7-12)11-5-3-4-10(14)15-2/h11H,3-9H2,1-2H3
InChIKeyIUANMVGNCWUWCZ-UHFFFAOYSA-N
MW215.30 g/mol
LogP-0.31
Rot. Bonds5

About methyl 4-[(4-methylpiperazin-1-yl)amino]butanoate

methyl 4-[(4-methylpiperazin-1-yl)amino]butanoate (PubChem CID 83020824) has the molecular formula C10H21N3O2 and a molecular weight of 215.30 g/mol. Its IUPAC name is methyl 4-[(4-methylpiperazin-1-yl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4-methylpiperazin-1-yl)amino]butanoate
PubChem CID83020824
Molecular FormulaC10H21N3O2
Molecular Weight215.30 g/mol
Exact Mass215.16
IUPAC Namemethyl 4-[(4-methylpiperazin-1-yl)amino]butanoate
SMILESCOC(=O)CCCNN1CCN(C)CC1
InChIInChI=1S/C10H21N3O2/c1-12-6-8-13(9-7-12)11-5-3-4-10(14)15-2/h11H,3-9H2,1-2H3
InChIKeyIUANMVGNCWUWCZ-UHFFFAOYSA-N
XLogP-0.31
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 4-(4-methylpiperazin-1-yl)butanoate
CID 171562662
hexadecyl 3-[(4-methylpiperazin-1-yl)amino]propanoate
CID 118924385
4-methyl-N-octylpiperazin-1-amine
CID 83010569
methyl 6-(azepane-1-carbonylamino)hexanoate
CID 113224252
methyl 4-(azocan-1-yl)butanoate
CID 43377737
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl pentanedioate;hydrochloride
CID 175168861
dimethyl dotriacontanedioate
CID 14325565
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl tricosanedioate
CID 12632762
dimethyl hexanedioate;stannane
CID 173290076
2-[(4-methylpiperazin-1-yl)amino]ethanethiol
CID 57053298

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-methylpiperazin-1-yl)amino]butanoate?
The IUPAC name of methyl 4-[(4-methylpiperazin-1-yl)amino]butanoate (CID 83020824) is methyl 4-[(4-methylpiperazin-1-yl)amino]butanoate.
What is the SMILES notation for methyl 4-[(4-methylpiperazin-1-yl)amino]butanoate?
The canonical SMILES for methyl 4-[(4-methylpiperazin-1-yl)amino]butanoate is COC(=O)CCCNN1CCN(C)CC1.
What is the InChIKey of methyl 4-[(4-methylpiperazin-1-yl)amino]butanoate?
The InChIKey is IUANMVGNCWUWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O2/c1-12-6-8-13(9-7-12)11-5-3-4-10(14)15-2/h11H,3-9H2,1-2H3.
What are the key properties of methyl 4-[(4-methylpiperazin-1-yl)amino]butanoate?
methyl 4-[(4-methylpiperazin-1-yl)amino]butanoate has a molecular weight of 215.30 g/mol, XLogP of -0.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-methylpiperazin-1-yl)amino]butanoate is sourced from PubChem (CID 83020824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).