2-amino-1-(3,4-dimethylpiperazin-1-yl)-3-methylpentan-1-one

C12H25N3O — CID 63634723

IUPAC2-amino-1-(3,4-dimethylpiperazin-1-yl)-3-methylpentan-1-one
SMILESCCC(C)C(N)C(=O)N1CCN(C)C(C)C1
InChIInChI=1S/C12H25N3O/c1-5-9(2)11(13)12(16)15-7-6-14(4)10(3)8-15/h9-11H,5-8,13H2,1-4H3
InChIKeyXBFGPKHNJNNRSU-UHFFFAOYSA-N
MW227.35 g/mol
LogP0.52
Rot. Bonds3

About 2-amino-1-(3,4-dimethylpiperazin-1-yl)-3-methylpentan-1-one

2-amino-1-(3,4-dimethylpiperazin-1-yl)-3-methylpentan-1-one (PubChem CID 63634723) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-amino-1-(3,4-dimethylpiperazin-1-yl)-3-methylpentan-1-one.

Molecular Properties

Compound Name2-amino-1-(3,4-dimethylpiperazin-1-yl)-3-methylpentan-1-one
PubChem CID63634723
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name2-amino-1-(3,4-dimethylpiperazin-1-yl)-3-methylpentan-1-one
SMILESCCC(C)C(N)C(=O)N1CCN(C)C(C)C1
InChIInChI=1S/C12H25N3O/c1-5-9(2)11(13)12(16)15-7-6-14(4)10(3)8-15/h9-11H,5-8,13H2,1-4H3
InChIKeyXBFGPKHNJNNRSU-UHFFFAOYSA-N
XLogP0.52
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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

(2R)-2-amino-1-(3,4-dimethylpiperazin-1-yl)propan-1-one
CID 63634392
(2R,3R)-2-amino-3-methyl-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pentan-1-one
CID 124683706
(2S,3S)-2-amino-1-[4-[(2S,3S)-2-amino-3-methylpentanoyl]piperazin-1-yl]-3-methylpentan-1-one
CID 10667783
(2S,3S)-2-amino-1-(3-hydroxyazetidin-1-yl)-3-methylpentan-1-one
CID 103950797
1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-3-carboxylic acid
CID 61157542
3-amino-1-(3,4-dimethylpiperazin-1-yl)-2-methylpropan-1-one
CID 63609743
2-amino-1-(3,4-dimethylpiperazin-1-yl)-3-hydroxypropan-1-one
CID 154650946
(2S,3S)-2-amino-3-methyl-1-(3-propan-2-ylpyrrolidin-1-yl)pentan-1-one
CID 103833315
2-amino-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylpentan-1-one
CID 103950641
(2S)-2-amino-1-(4-hydroxy-3-methylpiperidin-1-yl)-3-methylpentan-1-one
CID 104940920
(2S)-2-amino-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-methylpentan-1-one
CID 103942735
3-chloro-1-(3,4-dimethylpiperazin-1-yl)-2-methylpropan-1-one
CID 63609559

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3,4-dimethylpiperazin-1-yl)-3-methylpentan-1-one?
The IUPAC name of 2-amino-1-(3,4-dimethylpiperazin-1-yl)-3-methylpentan-1-one (CID 63634723) is 2-amino-1-(3,4-dimethylpiperazin-1-yl)-3-methylpentan-1-one.
What is the SMILES notation for 2-amino-1-(3,4-dimethylpiperazin-1-yl)-3-methylpentan-1-one?
The canonical SMILES for 2-amino-1-(3,4-dimethylpiperazin-1-yl)-3-methylpentan-1-one is CCC(C)C(N)C(=O)N1CCN(C)C(C)C1.
What is the InChIKey of 2-amino-1-(3,4-dimethylpiperazin-1-yl)-3-methylpentan-1-one?
The InChIKey is XBFGPKHNJNNRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O/c1-5-9(2)11(13)12(16)15-7-6-14(4)10(3)8-15/h9-11H,5-8,13H2,1-4H3.
What are the key properties of 2-amino-1-(3,4-dimethylpiperazin-1-yl)-3-methylpentan-1-one?
2-amino-1-(3,4-dimethylpiperazin-1-yl)-3-methylpentan-1-one has a molecular weight of 227.35 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3,4-dimethylpiperazin-1-yl)-3-methylpentan-1-one is sourced from PubChem (CID 63634723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).