4-(3,4-dimethylpiperazin-1-yl)-2-(ethylamino)-2-methylbutanoic acid

C13H27N3O2 — CID 55218139

IUPAC4-(3,4-dimethylpiperazin-1-yl)-2-(ethylamino)-2-methylbutanoic acid
SMILESCCNC(C)(CCN1CCN(C)C(C)C1)C(=O)O
InChIInChI=1S/C13H27N3O2/c1-5-14-13(3,12(17)18)6-7-16-9-8-15(4)11(2)10-16/h11,14H,5-10H2,1-4H3,(H,17,18)
InChIKeyHQUCODLJUVLYOO-UHFFFAOYSA-N
MW257.38 g/mol
LogP0.47
Rot. Bonds6

About 4-(3,4-dimethylpiperazin-1-yl)-2-(ethylamino)-2-methylbutanoic acid

4-(3,4-dimethylpiperazin-1-yl)-2-(ethylamino)-2-methylbutanoic acid (PubChem CID 55218139) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is 4-(3,4-dimethylpiperazin-1-yl)-2-(ethylamino)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(3,4-dimethylpiperazin-1-yl)-2-(ethylamino)-2-methylbutanoic acid
PubChem CID55218139
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Name4-(3,4-dimethylpiperazin-1-yl)-2-(ethylamino)-2-methylbutanoic acid
SMILESCCNC(C)(CCN1CCN(C)C(C)C1)C(=O)O
InChIInChI=1S/C13H27N3O2/c1-5-14-13(3,12(17)18)6-7-16-9-8-15(4)11(2)10-16/h11,14H,5-10H2,1-4H3,(H,17,18)
InChIKeyHQUCODLJUVLYOO-UHFFFAOYSA-N
XLogP0.47
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylpiperazin-1-yl)-2-(ethylamino)-2-methylbutanoic acid?
The IUPAC name of 4-(3,4-dimethylpiperazin-1-yl)-2-(ethylamino)-2-methylbutanoic acid (CID 55218139) is 4-(3,4-dimethylpiperazin-1-yl)-2-(ethylamino)-2-methylbutanoic acid.
What is the SMILES notation for 4-(3,4-dimethylpiperazin-1-yl)-2-(ethylamino)-2-methylbutanoic acid?
The canonical SMILES for 4-(3,4-dimethylpiperazin-1-yl)-2-(ethylamino)-2-methylbutanoic acid is CCNC(C)(CCN1CCN(C)C(C)C1)C(=O)O.
What is the InChIKey of 4-(3,4-dimethylpiperazin-1-yl)-2-(ethylamino)-2-methylbutanoic acid?
The InChIKey is HQUCODLJUVLYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-5-14-13(3,12(17)18)6-7-16-9-8-15(4)11(2)10-16/h11,14H,5-10H2,1-4H3,(H,17,18).
What are the key properties of 4-(3,4-dimethylpiperazin-1-yl)-2-(ethylamino)-2-methylbutanoic acid?
4-(3,4-dimethylpiperazin-1-yl)-2-(ethylamino)-2-methylbutanoic acid has a molecular weight of 257.38 g/mol, XLogP of 0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylpiperazin-1-yl)-2-(ethylamino)-2-methylbutanoic acid is sourced from PubChem (CID 55218139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).