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

C13H29Cl2N3O2 — CID 119880381

IUPAC(2S)-2-amino-1-[3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCCC1CN(C(=O)[C@@H](N)CC)CCN1CCOC.Cl.Cl
InChIInChI=1S/C13H27N3O2.2ClH/c1-4-11-10-16(13(17)12(14)5-2)7-6-15(11)8-9-18-3;;/h11-12H,4-10,14H2,1-3H3;2*1H/t11?,12-;;/m0../s1
InChIKeyLKEXGVTWPXVFMF-ZFYUWLNGSA-N
MW330.30 g/mol
LogP1.14
Rot. Bonds6

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

(2S)-2-amino-1-[3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]butan-1-one;dihydrochloride (PubChem CID 119880381) has the molecular formula C13H29Cl2N3O2 and a molecular weight of 330.30 g/mol. Its IUPAC name is (2S)-2-amino-1-[3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]butan-1-one;dihydrochloride
PubChem CID119880381
Molecular FormulaC13H29Cl2N3O2
Molecular Weight330.30 g/mol
Exact Mass329.16
IUPAC Name(2S)-2-amino-1-[3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCCC1CN(C(=O)[C@@H](N)CC)CCN1CCOC.Cl.Cl
InChIInChI=1S/C13H27N3O2.2ClH/c1-4-11-10-16(13(17)12(14)5-2)7-6-15(11)8-9-18-3;;/h11-12H,4-10,14H2,1-3H3;2*1H/t11?,12-;;/m0../s1
InChIKeyLKEXGVTWPXVFMF-ZFYUWLNGSA-N
XLogP1.14
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-1-[3-ethyl-4-(2-methoxyethyl)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

(2R)-2-amino-1-(3-ethyl-4-methylpiperazin-1-yl)butan-1-one
CID 79023529
(1-aminocyclohexyl)-[3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]methanone;dihydrochloride
CID 119880395
(2S)-2-amino-1-[4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-4-methylpentan-1-one
CID 119880328
(2S)-2-[(3S)-3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 95332945
1-[3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
CID 119880349
2-[3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]propanoic acid
CID 119135356
[4-(aminomethyl)oxan-4-yl]-[3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 120941325
(5-amino-2-methylphenyl)-[3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]methanone;dihydrochloride
CID 120646440
(2R)-2-amino-1-(3-ethyl-4-methylpiperazin-1-yl)propan-1-one
CID 78946636
2-amino-1-[4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-3-phenylpropan-1-one
CID 119880268
2-amino-1-(2-ethylmorpholin-4-yl)-3-methoxypropan-1-one;hydrochloride
CID 120984960
1-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120704580

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]butan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-1-[3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]butan-1-one;dihydrochloride (CID 119880381) is (2S)-2-amino-1-[3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]butan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]butan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-1-[3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]butan-1-one;dihydrochloride is CCC1CN(C(=O)[C@@H](N)CC)CCN1CCOC.Cl.Cl.
What is the InChIKey of (2S)-2-amino-1-[3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]butan-1-one;dihydrochloride?
The InChIKey is LKEXGVTWPXVFMF-ZFYUWLNGSA-N. The full InChI is InChI=1S/C13H27N3O2.2ClH/c1-4-11-10-16(13(17)12(14)5-2)7-6-15(11)8-9-18-3;;/h11-12H,4-10,14H2,1-3H3;2*1H/t11?,12-;;/m0../s1.
What are the key properties of (2S)-2-amino-1-[3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]butan-1-one;dihydrochloride?
(2S)-2-amino-1-[3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]butan-1-one;dihydrochloride has a molecular weight of 330.30 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 119880381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).