5,5-dimethyl-3-(4-methylpiperazin-1-yl)hexanoic acid

C13H26N2O2 — CID 65422501

IUPAC5,5-dimethyl-3-(4-methylpiperazin-1-yl)hexanoic acid
SMILESCN1CCN(C(CC(=O)O)CC(C)(C)C)CC1
InChIInChI=1S/C13H26N2O2/c1-13(2,3)10-11(9-12(16)17)15-7-5-14(4)6-8-15/h11H,5-10H2,1-4H3,(H,16,17)
InChIKeyPJCFLDGPDWLISO-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.51
Rot. Bonds4

About 5,5-dimethyl-3-(4-methylpiperazin-1-yl)hexanoic acid

5,5-dimethyl-3-(4-methylpiperazin-1-yl)hexanoic acid (PubChem CID 65422501) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 5,5-dimethyl-3-(4-methylpiperazin-1-yl)hexanoic acid.

Molecular Properties

Compound Name5,5-dimethyl-3-(4-methylpiperazin-1-yl)hexanoic acid
PubChem CID65422501
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name5,5-dimethyl-3-(4-methylpiperazin-1-yl)hexanoic acid
SMILESCN1CCN(C(CC(=O)O)CC(C)(C)C)CC1
InChIInChI=1S/C13H26N2O2/c1-13(2,3)10-11(9-12(16)17)15-7-5-14(4)6-8-15/h11H,5-10H2,1-4H3,(H,16,17)
InChIKeyPJCFLDGPDWLISO-UHFFFAOYSA-N
XLogP1.51
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-3-(4-methylpiperazin-1-yl)pentanoic acid
CID 65422292
4-(4-methylphenyl)-3-(4-methylpiperazin-1-yl)butanoic acid
CID 82352197
4,4-dimethyl-2-(4-methyl-1,4-diazepan-1-yl)pentan-1-amine
CID 62950781
3-(4-tert-butylpiperidin-1-yl)pentanoic acid
CID 63067950
3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,5-dimethylhexanoic acid
CID 102689522
3-fluoro-3-(1-methylpiperidin-4-yl)propanoic acid
CID 83856314
3,5,5-trimethylhexanoic acid;zirconium
CID 174506676
manganese;3,5,5-trimethylhexanoic acid
CID 170844741
(3S)-3-methyl-5-(4-methylpiperazin-1-yl)-5-oxopentanoic acid
CID 7333621
3-(4-methylpiperazin-1-yl)-3-(2,4,6-trimethylphenyl)propanoic acid
CID 65420985
3,3-dimethyl-N-[2-(4-methylpiperazin-1-yl)-3-phenylpropyl]butanamide
CID 110404076
3-(furan-2-yl)-3-(4-methylpiperazin-1-yl)propanoic acid
CID 82129783

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(4-methylpiperazin-1-yl)hexanoic acid?
The IUPAC name of 5,5-dimethyl-3-(4-methylpiperazin-1-yl)hexanoic acid (CID 65422501) is 5,5-dimethyl-3-(4-methylpiperazin-1-yl)hexanoic acid.
What is the SMILES notation for 5,5-dimethyl-3-(4-methylpiperazin-1-yl)hexanoic acid?
The canonical SMILES for 5,5-dimethyl-3-(4-methylpiperazin-1-yl)hexanoic acid is CN1CCN(C(CC(=O)O)CC(C)(C)C)CC1.
What is the InChIKey of 5,5-dimethyl-3-(4-methylpiperazin-1-yl)hexanoic acid?
The InChIKey is PJCFLDGPDWLISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-13(2,3)10-11(9-12(16)17)15-7-5-14(4)6-8-15/h11H,5-10H2,1-4H3,(H,16,17).
What are the key properties of 5,5-dimethyl-3-(4-methylpiperazin-1-yl)hexanoic acid?
5,5-dimethyl-3-(4-methylpiperazin-1-yl)hexanoic acid has a molecular weight of 242.36 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(4-methylpiperazin-1-yl)hexanoic acid is sourced from PubChem (CID 65422501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).