2-(tert-butylamino)-1-(3,4-dimethylpiperazin-1-yl)ethanone

C12H25N3O — CID 79256799

IUPAC2-(tert-butylamino)-1-(3,4-dimethylpiperazin-1-yl)ethanone
SMILESCC1CN(C(=O)CNC(C)(C)C)CCN1C
InChIInChI=1S/C12H25N3O/c1-10-9-15(7-6-14(10)5)11(16)8-13-12(2,3)4/h10,13H,6-9H2,1-5H3
InChIKeyFGLLRGJKXKZKFR-UHFFFAOYSA-N
MW227.35 g/mol
LogP0.54
Rot. Bonds2

About 2-(tert-butylamino)-1-(3,4-dimethylpiperazin-1-yl)ethanone

2-(tert-butylamino)-1-(3,4-dimethylpiperazin-1-yl)ethanone (PubChem CID 79256799) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-(tert-butylamino)-1-(3,4-dimethylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(tert-butylamino)-1-(3,4-dimethylpiperazin-1-yl)ethanone
PubChem CID79256799
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name2-(tert-butylamino)-1-(3,4-dimethylpiperazin-1-yl)ethanone
SMILESCC1CN(C(=O)CNC(C)(C)C)CCN1C
InChIInChI=1S/C12H25N3O/c1-10-9-15(7-6-14(10)5)11(16)8-13-12(2,3)4/h10,13H,6-9H2,1-5H3
InChIKeyFGLLRGJKXKZKFR-UHFFFAOYSA-N
XLogP0.54
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-1-(3,4-dimethylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(tert-butylamino)-1-(3,4-dimethylpiperazin-1-yl)ethanone (CID 79256799) is 2-(tert-butylamino)-1-(3,4-dimethylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(tert-butylamino)-1-(3,4-dimethylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(tert-butylamino)-1-(3,4-dimethylpiperazin-1-yl)ethanone is CC1CN(C(=O)CNC(C)(C)C)CCN1C.
What is the InChIKey of 2-(tert-butylamino)-1-(3,4-dimethylpiperazin-1-yl)ethanone?
The InChIKey is FGLLRGJKXKZKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O/c1-10-9-15(7-6-14(10)5)11(16)8-13-12(2,3)4/h10,13H,6-9H2,1-5H3.
What are the key properties of 2-(tert-butylamino)-1-(3,4-dimethylpiperazin-1-yl)ethanone?
2-(tert-butylamino)-1-(3,4-dimethylpiperazin-1-yl)ethanone has a molecular weight of 227.35 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-1-(3,4-dimethylpiperazin-1-yl)ethanone is sourced from PubChem (CID 79256799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).