3-methylbutyl 3-(4-methylpiperazin-1-yl)propanoate

C13H26N2O2 — CID 58133998

IUPAC3-methylbutyl 3-(4-methylpiperazin-1-yl)propanoate
SMILESCC(C)CCOC(=O)CCN1CCN(C)CC1
InChIInChI=1S/C13H26N2O2/c1-12(2)5-11-17-13(16)4-6-15-9-7-14(3)8-10-15/h12H,4-11H2,1-3H3
InChIKeyHFJSULJRZZXLKQ-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.21
Rot. Bonds6

About 3-methylbutyl 3-(4-methylpiperazin-1-yl)propanoate

3-methylbutyl 3-(4-methylpiperazin-1-yl)propanoate (PubChem CID 58133998) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 3-methylbutyl 3-(4-methylpiperazin-1-yl)propanoate.

Molecular Properties

Compound Name3-methylbutyl 3-(4-methylpiperazin-1-yl)propanoate
PubChem CID58133998
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name3-methylbutyl 3-(4-methylpiperazin-1-yl)propanoate
SMILESCC(C)CCOC(=O)CCN1CCN(C)CC1
InChIInChI=1S/C13H26N2O2/c1-12(2)5-11-17-13(16)4-6-15-9-7-14(3)8-10-15/h12H,4-11H2,1-3H3
InChIKeyHFJSULJRZZXLKQ-UHFFFAOYSA-N
XLogP1.21
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[3-(4-methylpiperazin-1-yl)propanoyloxy]ethoxy]ethyl 3-(4-methylpiperazin-1-yl)propanoate
CID 59193459
[3-(15-methylhexadecoxy)-2,2-bis(15-methylhexadecoxymethyl)propyl] 3-(4-methylpiperazin-1-yl)propanoate
CID 172948410
1-O-methyl 4-O-[2-(4-methylpiperazin-1-yl)ethyl] butanedioate
CID 166761469
3-(4-methylpiperazin-1-yl)propaneperoxoic acid
CID 139522167
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-octadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-(4-methylpiperazin-1-yl)propanoate
CID 90259776
butyl 3-(aziridin-1-yl)propanoate;methane
CID 160985577
bis(3-methylbutyl) tetradecanedioate
CID 87116358
3-methylbutyl 3-[4-[3-[1-[3-(3,3-dimethylbutoxy)-3-oxopropyl]azepan-4-yl]cyclobutyl]azepan-1-yl]propanoate
CID 66694292
3-hydroxypropyl 3-(aziridin-1-yl)propanoate
CID 20582016
methyl 3-(4-methyl-1,4-diazepan-1-yl)propanoate
CID 25219281
[2-[2-[4-(3-methylbutyl)piperazin-1-yl]ethoxy]-2-oxoethyl]sulfamic acid
CID 58721598
3-(4-methylpiperazin-1-yl)propyl propanoate
CID 70867774

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 3-(4-methylpiperazin-1-yl)propanoate?
The IUPAC name of 3-methylbutyl 3-(4-methylpiperazin-1-yl)propanoate (CID 58133998) is 3-methylbutyl 3-(4-methylpiperazin-1-yl)propanoate.
What is the SMILES notation for 3-methylbutyl 3-(4-methylpiperazin-1-yl)propanoate?
The canonical SMILES for 3-methylbutyl 3-(4-methylpiperazin-1-yl)propanoate is CC(C)CCOC(=O)CCN1CCN(C)CC1.
What is the InChIKey of 3-methylbutyl 3-(4-methylpiperazin-1-yl)propanoate?
The InChIKey is HFJSULJRZZXLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-12(2)5-11-17-13(16)4-6-15-9-7-14(3)8-10-15/h12H,4-11H2,1-3H3.
What are the key properties of 3-methylbutyl 3-(4-methylpiperazin-1-yl)propanoate?
3-methylbutyl 3-(4-methylpiperazin-1-yl)propanoate has a molecular weight of 242.36 g/mol, XLogP of 1.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 3-(4-methylpiperazin-1-yl)propanoate is sourced from PubChem (CID 58133998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).