(2S)-2-amino-1-(4-ethylpiperazin-1-yl)-4-methylpentan-1-one;dihydrochloride

C12H27Cl2N3O — CID 70457538

IUPAC(2S)-2-amino-1-(4-ethylpiperazin-1-yl)-4-methylpentan-1-one;dihydrochloride
SMILESCCN1CCN(C(=O)[C@@H](N)CC(C)C)CC1.Cl.Cl
InChIInChI=1S/C12H25N3O.2ClH/c1-4-14-5-7-15(8-6-14)12(16)11(13)9-10(2)3;;/h10-11H,4-9,13H2,1-3H3;2*1H/t11-;;/m0../s1
InChIKeyFPYUMYVJISAECT-IDMXKUIJSA-N
MW300.27 g/mol
LogP1.37
Rot. Bonds4

About (2S)-2-amino-1-(4-ethylpiperazin-1-yl)-4-methylpentan-1-one;dihydrochloride

(2S)-2-amino-1-(4-ethylpiperazin-1-yl)-4-methylpentan-1-one;dihydrochloride (PubChem CID 70457538) has the molecular formula C12H27Cl2N3O and a molecular weight of 300.27 g/mol. Its IUPAC name is (2S)-2-amino-1-(4-ethylpiperazin-1-yl)-4-methylpentan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-(4-ethylpiperazin-1-yl)-4-methylpentan-1-one;dihydrochloride
PubChem CID70457538
Molecular FormulaC12H27Cl2N3O
Molecular Weight300.27 g/mol
Exact Mass299.15
IUPAC Name(2S)-2-amino-1-(4-ethylpiperazin-1-yl)-4-methylpentan-1-one;dihydrochloride
SMILESCCN1CCN(C(=O)[C@@H](N)CC(C)C)CC1.Cl.Cl
InChIInChI=1S/C12H25N3O.2ClH/c1-4-14-5-7-15(8-6-14)12(16)11(13)9-10(2)3;;/h10-11H,4-9,13H2,1-3H3;2*1H/t11-;;/m0../s1
InChIKeyFPYUMYVJISAECT-IDMXKUIJSA-N
XLogP1.37
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(4-ethylpiperazin-1-yl)-4-methylpentan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-1-(4-ethylpiperazin-1-yl)-4-methylpentan-1-one;dihydrochloride (CID 70457538) is (2S)-2-amino-1-(4-ethylpiperazin-1-yl)-4-methylpentan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-1-(4-ethylpiperazin-1-yl)-4-methylpentan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-1-(4-ethylpiperazin-1-yl)-4-methylpentan-1-one;dihydrochloride is CCN1CCN(C(=O)[C@@H](N)CC(C)C)CC1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-1-(4-ethylpiperazin-1-yl)-4-methylpentan-1-one;dihydrochloride?
The InChIKey is FPYUMYVJISAECT-IDMXKUIJSA-N. The full InChI is InChI=1S/C12H25N3O.2ClH/c1-4-14-5-7-15(8-6-14)12(16)11(13)9-10(2)3;;/h10-11H,4-9,13H2,1-3H3;2*1H/t11-;;/m0../s1.
What are the key properties of (2S)-2-amino-1-(4-ethylpiperazin-1-yl)-4-methylpentan-1-one;dihydrochloride?
(2S)-2-amino-1-(4-ethylpiperazin-1-yl)-4-methylpentan-1-one;dihydrochloride has a molecular weight of 300.27 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(4-ethylpiperazin-1-yl)-4-methylpentan-1-one;dihydrochloride is sourced from PubChem (CID 70457538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).