3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylbutanoic acid

C13H27N3O2 — CID 79413725

IUPAC3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)N1CCN(CCN(C)C)CC1
InChIInChI=1S/C13H27N3O2/c1-11(13(17)18)12(2)16-9-7-15(8-10-16)6-5-14(3)4/h11-12H,5-10H2,1-4H3,(H,17,18)
InChIKeyRGSIBFHKLSYIMF-UHFFFAOYSA-N
MW257.38 g/mol
LogP0.27
Rot. Bonds6

About 3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylbutanoic acid

3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylbutanoic acid (PubChem CID 79413725) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is 3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylbutanoic acid
PubChem CID79413725
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Name3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)N1CCN(CCN(C)C)CC1
InChIInChI=1S/C13H27N3O2/c1-11(13(17)18)12(2)16-9-7-15(8-10-16)6-5-14(3)4/h11-12H,5-10H2,1-4H3,(H,17,18)
InChIKeyRGSIBFHKLSYIMF-UHFFFAOYSA-N
XLogP0.27
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylbutanoic acid?
The IUPAC name of 3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylbutanoic acid (CID 79413725) is 3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylbutanoic acid.
What is the SMILES notation for 3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylbutanoic acid?
The canonical SMILES for 3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylbutanoic acid is CC(C(=O)O)C(C)N1CCN(CCN(C)C)CC1.
What is the InChIKey of 3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylbutanoic acid?
The InChIKey is RGSIBFHKLSYIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-11(13(17)18)12(2)16-9-7-15(8-10-16)6-5-14(3)4/h11-12H,5-10H2,1-4H3,(H,17,18).
What are the key properties of 3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylbutanoic acid?
3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylbutanoic acid has a molecular weight of 257.38 g/mol, XLogP of 0.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylbutanoic acid is sourced from PubChem (CID 79413725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).