4-(4-ethyl-3-methylpiperazin-1-yl)-2-methyl-2-(methylamino)butanoic acid

C13H27N3O2 — CID 63633318

IUPAC4-(4-ethyl-3-methylpiperazin-1-yl)-2-methyl-2-(methylamino)butanoic acid
SMILESCCN1CCN(CCC(C)(NC)C(=O)O)CC1C
InChIInChI=1S/C13H27N3O2/c1-5-16-9-8-15(10-11(16)2)7-6-13(3,14-4)12(17)18/h11,14H,5-10H2,1-4H3,(H,17,18)
InChIKeyVIHWTOFOJHSHCQ-UHFFFAOYSA-N
MW257.38 g/mol
LogP0.47
Rot. Bonds6

About 4-(4-ethyl-3-methylpiperazin-1-yl)-2-methyl-2-(methylamino)butanoic acid

4-(4-ethyl-3-methylpiperazin-1-yl)-2-methyl-2-(methylamino)butanoic acid (PubChem CID 63633318) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is 4-(4-ethyl-3-methylpiperazin-1-yl)-2-methyl-2-(methylamino)butanoic acid.

Molecular Properties

Compound Name4-(4-ethyl-3-methylpiperazin-1-yl)-2-methyl-2-(methylamino)butanoic acid
PubChem CID63633318
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Name4-(4-ethyl-3-methylpiperazin-1-yl)-2-methyl-2-(methylamino)butanoic acid
SMILESCCN1CCN(CCC(C)(NC)C(=O)O)CC1C
InChIInChI=1S/C13H27N3O2/c1-5-16-9-8-15(10-11(16)2)7-6-13(3,14-4)12(17)18/h11,14H,5-10H2,1-4H3,(H,17,18)
InChIKeyVIHWTOFOJHSHCQ-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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Related Compounds

4-(3,4-dimethylpiperazin-1-yl)-2-(ethylamino)-2-methylbutanoic acid
CID 55218139
3-(4-ethyl-3-methylpiperazin-1-yl)-2,2-dimethylpropanoic acid
CID 63621092
2-cyclopropyl-3-(4-ethyl-3-methylpiperazin-1-yl)-2-(methylamino)propanoic acid
CID 63927246
2-(ethylamino)-5-(4-ethyl-3-methylpiperazin-1-yl)-2-methylpentanamide
CID 63634712
ethyl 4-(3,4-dimethylpiperazin-1-yl)-2-methyl-2-(methylamino)butanoate
CID 63635245
1-(4-ethyl-3-methylpiperazin-1-yl)-3,3-dimethylbutan-2-one
CID 63609263
2-(cyclopropylamino)-5-(4-ethyl-3-methylpiperazin-1-yl)-2-methylpentanamide
CID 63634892
4-(4-ethyl-3-methylpiperazin-1-yl)-2-methyl-2-(propylamino)butanenitrile
CID 63635579
4-(4-ethyl-3-methylpiperazin-1-yl)but-2-enoic acid
CID 77000705
2-cyclopropyl-2-(ethylamino)-3-(4-ethyl-3-methylpiperazin-1-yl)propanoic acid
CID 63927044
4-(8-azaspiro[4.5]decan-8-yl)-2-methyl-2-(methylamino)butanoic acid
CID 63159226
2-methyl-2-(methylamino)-6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)hexanoic acid
CID 102886124

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethyl-3-methylpiperazin-1-yl)-2-methyl-2-(methylamino)butanoic acid?
The IUPAC name of 4-(4-ethyl-3-methylpiperazin-1-yl)-2-methyl-2-(methylamino)butanoic acid (CID 63633318) is 4-(4-ethyl-3-methylpiperazin-1-yl)-2-methyl-2-(methylamino)butanoic acid.
What is the SMILES notation for 4-(4-ethyl-3-methylpiperazin-1-yl)-2-methyl-2-(methylamino)butanoic acid?
The canonical SMILES for 4-(4-ethyl-3-methylpiperazin-1-yl)-2-methyl-2-(methylamino)butanoic acid is CCN1CCN(CCC(C)(NC)C(=O)O)CC1C.
What is the InChIKey of 4-(4-ethyl-3-methylpiperazin-1-yl)-2-methyl-2-(methylamino)butanoic acid?
The InChIKey is VIHWTOFOJHSHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-5-16-9-8-15(10-11(16)2)7-6-13(3,14-4)12(17)18/h11,14H,5-10H2,1-4H3,(H,17,18).
What are the key properties of 4-(4-ethyl-3-methylpiperazin-1-yl)-2-methyl-2-(methylamino)butanoic acid?
4-(4-ethyl-3-methylpiperazin-1-yl)-2-methyl-2-(methylamino)butanoic 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-(4-ethyl-3-methylpiperazin-1-yl)-2-methyl-2-(methylamino)butanoic acid is sourced from PubChem (CID 63633318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).