(2S)-2-amino-3-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one;dihydrochloride

C13H29Cl2N3O — CID 119831584

IUPAC(2S)-2-amino-3-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCC(C)CN1CCN(C(=O)[C@@H](N)C(C)C)CC1.Cl.Cl
InChIInChI=1S/C13H27N3O.2ClH/c1-10(2)9-15-5-7-16(8-6-15)13(17)12(14)11(3)4;;/h10-12H,5-9,14H2,1-4H3;2*1H/t12-;;/m0../s1
InChIKeyVFMHFKJKPFZHRJ-LTCKWSDVSA-N
MW314.30 g/mol
LogP1.61
Rot. Bonds4

About (2S)-2-amino-3-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one;dihydrochloride

(2S)-2-amino-3-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one;dihydrochloride (PubChem CID 119831584) has the molecular formula C13H29Cl2N3O and a molecular weight of 314.30 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one;dihydrochloride
PubChem CID119831584
Molecular FormulaC13H29Cl2N3O
Molecular Weight314.30 g/mol
Exact Mass313.17
IUPAC Name(2S)-2-amino-3-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCC(C)CN1CCN(C(=O)[C@@H](N)C(C)C)CC1.Cl.Cl
InChIInChI=1S/C13H27N3O.2ClH/c1-10(2)9-15-5-7-16(8-6-15)13(17)12(14)11(3)4;;/h10-12H,5-9,14H2,1-4H3;2*1H/t12-;;/m0../s1
InChIKeyVFMHFKJKPFZHRJ-LTCKWSDVSA-N
XLogP1.61
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-3-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-3-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one
CID 60962672
(2S)-2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119831591
(2S)-2-amino-3-methyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119833980
4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1-carboxylic acid
CID 141387551
2-[4-(2-amino-3-methylbutanoyl)piperazin-1-yl]-N-ethylacetamide
CID 54870603
2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 2756453
(2S)-2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119831562
4-(2-methylpropyl)piperazine-1-carbonyl chloride
CID 79887256
2-[4-(2-methylpropyl)piperazin-1-yl]-2-oxoacetic acid
CID 2051289
4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1-sulfonamide
CID 61157442
(2R)-2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 79013048
2-amino-3-methyl-1-[4-(2-methylpropyl)piperidin-1-yl]butan-1-one
CID 169182421

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-3-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one;dihydrochloride (CID 119831584) is (2S)-2-amino-3-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one;dihydrochloride is CC(C)CN1CCN(C(=O)[C@@H](N)C(C)C)CC1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-3-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one;dihydrochloride?
The InChIKey is VFMHFKJKPFZHRJ-LTCKWSDVSA-N. The full InChI is InChI=1S/C13H27N3O.2ClH/c1-10(2)9-15-5-7-16(8-6-15)13(17)12(14)11(3)4;;/h10-12H,5-9,14H2,1-4H3;2*1H/t12-;;/m0../s1.
What are the key properties of (2S)-2-amino-3-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one;dihydrochloride?
(2S)-2-amino-3-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one;dihydrochloride has a molecular weight of 314.30 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 119831584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).