butyl 2-(3,3,4-trimethylpiperazin-1-yl)acetate

C13H26N2O2 — CID 63610425

IUPACbutyl 2-(3,3,4-trimethylpiperazin-1-yl)acetate
SMILESCCCCOC(=O)CN1CCN(C)C(C)(C)C1
InChIInChI=1S/C13H26N2O2/c1-5-6-9-17-12(16)10-15-8-7-14(4)13(2,3)11-15/h5-11H2,1-4H3
InChIKeyYOKYWKWMDAPKSS-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.36
Rot. Bonds5

About butyl 2-(3,3,4-trimethylpiperazin-1-yl)acetate

butyl 2-(3,3,4-trimethylpiperazin-1-yl)acetate (PubChem CID 63610425) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is butyl 2-(3,3,4-trimethylpiperazin-1-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(3,3,4-trimethylpiperazin-1-yl)acetate
PubChem CID63610425
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Namebutyl 2-(3,3,4-trimethylpiperazin-1-yl)acetate
SMILESCCCCOC(=O)CN1CCN(C)C(C)(C)C1
InChIInChI=1S/C13H26N2O2/c1-5-6-9-17-12(16)10-15-8-7-14(4)13(2,3)11-15/h5-11H2,1-4H3
InChIKeyYOKYWKWMDAPKSS-UHFFFAOYSA-N
XLogP1.36
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-(4,4-dimethylpiperidin-1-yl)acetate
CID 62922575
ethyl 3-oxo-4-(3,3,4-trimethylpiperazin-1-yl)butanoate
CID 63897382
butyl 2-(4-hydroxy-4-methylpiperidin-1-yl)acetate
CID 80702994
butyl 2-(3,3-difluoroazetidin-1-yl)acetate
CID 71244409
butyl 2-[4,7-bis(2-butoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 23113355
butyl 3-(aziridin-1-yl)propanoate;methane
CID 160985577
butyl 2-(4-butan-2-ylpiperazin-1-yl)acetate
CID 62775211
butyl 2-(4-cyclopentylpiperazin-1-yl)acetate
CID 55024857
butyl 2-(4-ethyl-3-methylpiperazin-1-yl)acetate
CID 63609586
[(Z)-octadec-9-enyl] 2-(4-methylpiperazin-1-yl)acetate
CID 10076460
butyl 2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]acetate
CID 86869708
2-[2-(3,3,4-trimethylpiperazin-1-yl)ethoxy]ethanamine
CID 79479691

Frequently Asked Questions

What is the IUPAC name of butyl 2-(3,3,4-trimethylpiperazin-1-yl)acetate?
The IUPAC name of butyl 2-(3,3,4-trimethylpiperazin-1-yl)acetate (CID 63610425) is butyl 2-(3,3,4-trimethylpiperazin-1-yl)acetate.
What is the SMILES notation for butyl 2-(3,3,4-trimethylpiperazin-1-yl)acetate?
The canonical SMILES for butyl 2-(3,3,4-trimethylpiperazin-1-yl)acetate is CCCCOC(=O)CN1CCN(C)C(C)(C)C1.
What is the InChIKey of butyl 2-(3,3,4-trimethylpiperazin-1-yl)acetate?
The InChIKey is YOKYWKWMDAPKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-5-6-9-17-12(16)10-15-8-7-14(4)13(2,3)11-15/h5-11H2,1-4H3.
What are the key properties of butyl 2-(3,3,4-trimethylpiperazin-1-yl)acetate?
butyl 2-(3,3,4-trimethylpiperazin-1-yl)acetate has a molecular weight of 242.36 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(3,3,4-trimethylpiperazin-1-yl)acetate is sourced from PubChem (CID 63610425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).