2-[[2,2-dimethyl-3-(4-methylpiperazin-4-ium-1-yl)propanoyl]amino]acetate

C12H23N3O3 — CID 39256863

IUPAC2-[[2,2-dimethyl-3-(4-methylpiperazin-4-ium-1-yl)propanoyl]amino]acetate
SMILESC[NH+]1CCN(CC(C)(C)C(=O)NCC(=O)[O-])CC1
InChIInChI=1S/C12H23N3O3/c1-12(2,11(18)13-8-10(16)17)9-15-6-4-14(3)5-7-15/h4-9H2,1-3H3,(H,13,18)(H,16,17)
InChIKeyIITBMSOIMCJTMP-UHFFFAOYSA-N
MW257.33 g/mol
LogP-3.29
Rot. Bonds5

About 2-[[2,2-dimethyl-3-(4-methylpiperazin-4-ium-1-yl)propanoyl]amino]acetate

2-[[2,2-dimethyl-3-(4-methylpiperazin-4-ium-1-yl)propanoyl]amino]acetate (PubChem CID 39256863) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-[[2,2-dimethyl-3-(4-methylpiperazin-4-ium-1-yl)propanoyl]amino]acetate.

Molecular Properties

Compound Name2-[[2,2-dimethyl-3-(4-methylpiperazin-4-ium-1-yl)propanoyl]amino]acetate
PubChem CID39256863
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name2-[[2,2-dimethyl-3-(4-methylpiperazin-4-ium-1-yl)propanoyl]amino]acetate
SMILESC[NH+]1CCN(CC(C)(C)C(=O)NCC(=O)[O-])CC1
InChIInChI=1S/C12H23N3O3/c1-12(2,11(18)13-8-10(16)17)9-15-6-4-14(3)5-7-15/h4-9H2,1-3H3,(H,13,18)(H,16,17)
InChIKeyIITBMSOIMCJTMP-UHFFFAOYSA-N
XLogP-3.29
TPSA76.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 5-3.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,2-dimethyl-3-(4-methylpiperazin-4-ium-1-yl)propanoyl]amino]acetate?
The IUPAC name of 2-[[2,2-dimethyl-3-(4-methylpiperazin-4-ium-1-yl)propanoyl]amino]acetate (CID 39256863) is 2-[[2,2-dimethyl-3-(4-methylpiperazin-4-ium-1-yl)propanoyl]amino]acetate.
What is the SMILES notation for 2-[[2,2-dimethyl-3-(4-methylpiperazin-4-ium-1-yl)propanoyl]amino]acetate?
The canonical SMILES for 2-[[2,2-dimethyl-3-(4-methylpiperazin-4-ium-1-yl)propanoyl]amino]acetate is C[NH+]1CCN(CC(C)(C)C(=O)NCC(=O)[O-])CC1.
What is the InChIKey of 2-[[2,2-dimethyl-3-(4-methylpiperazin-4-ium-1-yl)propanoyl]amino]acetate?
The InChIKey is IITBMSOIMCJTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-12(2,11(18)13-8-10(16)17)9-15-6-4-14(3)5-7-15/h4-9H2,1-3H3,(H,13,18)(H,16,17).
What are the key properties of 2-[[2,2-dimethyl-3-(4-methylpiperazin-4-ium-1-yl)propanoyl]amino]acetate?
2-[[2,2-dimethyl-3-(4-methylpiperazin-4-ium-1-yl)propanoyl]amino]acetate has a molecular weight of 257.33 g/mol, XLogP of -3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,2-dimethyl-3-(4-methylpiperazin-4-ium-1-yl)propanoyl]amino]acetate is sourced from PubChem (CID 39256863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).