3-amino-2-methyl-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one

C12H25N3O — CID 114536652

IUPAC3-amino-2-methyl-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one
SMILESCC(N)C(C)C(=O)N1CC(C)N(C)C(C)C1
InChIInChI=1S/C12H25N3O/c1-8-6-15(7-9(2)14(8)5)12(16)10(3)11(4)13/h8-11H,6-7,13H2,1-5H3
InChIKeyZZLLKURHUAVAEF-UHFFFAOYSA-N
MW227.35 g/mol
LogP0.52
Rot. Bonds2

About 3-amino-2-methyl-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one

3-amino-2-methyl-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one (PubChem CID 114536652) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-amino-2-methyl-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name3-amino-2-methyl-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one
PubChem CID114536652
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name3-amino-2-methyl-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one
SMILESCC(N)C(C)C(=O)N1CC(C)N(C)C(C)C1
InChIInChI=1S/C12H25N3O/c1-8-6-15(7-9(2)14(8)5)12(16)10(3)11(4)13/h8-11H,6-7,13H2,1-5H3
InChIKeyZZLLKURHUAVAEF-UHFFFAOYSA-N
XLogP0.52
TPSA49.57 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 ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-(3-hydroxy-4-methylpyrrolidin-1-yl)-2-methylbutan-1-one
CID 130834947
(2R)-2-amino-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one
CID 104937377
4-amino-2-methyl-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one
CID 114536787
2-amino-1-(3,4,5-trimethylpiperazin-1-yl)pent-4-yn-1-one
CID 114536814
2-amino-4-methylsulfonyl-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one
CID 114536852
(3S,5R)-3,4,5-trimethylpiperazine-1-carboxylic acid
CID 68968098
(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl chloride
CID 131028451
3-(ethylamino)-2-methyl-1-(3,4,5-trimethylpiperazin-1-yl)propan-1-one
CID 114536739
2-amino-1-(3,4-dimethylpyrrolidin-1-yl)propan-1-one
CID 79181117
(2R)-2-amino-1-(3,4-dimethylpyrrolidin-1-yl)propan-1-one
CID 79180602
(2R)-2-amino-1-(3,4-dimethylpiperazin-1-yl)propan-1-one
CID 63634392
1-(3-amino-2-methylbutanoyl)-6-methylpiperidine-3-carboxamide
CID 113416223

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one?
The IUPAC name of 3-amino-2-methyl-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one (CID 114536652) is 3-amino-2-methyl-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 3-amino-2-methyl-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 3-amino-2-methyl-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one is CC(N)C(C)C(=O)N1CC(C)N(C)C(C)C1.
What is the InChIKey of 3-amino-2-methyl-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one?
The InChIKey is ZZLLKURHUAVAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O/c1-8-6-15(7-9(2)14(8)5)12(16)10(3)11(4)13/h8-11H,6-7,13H2,1-5H3.
What are the key properties of 3-amino-2-methyl-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one?
3-amino-2-methyl-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one has a molecular weight of 227.35 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 114536652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).