2-amino-1-(3-ethylsulfanylazepan-1-yl)-3-methoxypropan-1-one;hydrochloride

C12H25ClN2O2S — CID 120989656

IUPAC2-amino-1-(3-ethylsulfanylazepan-1-yl)-3-methoxypropan-1-one;hydrochloride
SMILESCCSC1CCCCN(C(=O)C(N)COC)C1.Cl
InChIInChI=1S/C12H24N2O2S.ClH/c1-3-17-10-6-4-5-7-14(8-10)12(15)11(13)9-16-2;/h10-11H,3-9,13H2,1-2H3;1H
InChIKeyPXJSCMHXGCLDTJ-UHFFFAOYSA-N
MW296.86 g/mol
LogP1.52
Rot. Bonds5

About 2-amino-1-(3-ethylsulfanylazepan-1-yl)-3-methoxypropan-1-one;hydrochloride

2-amino-1-(3-ethylsulfanylazepan-1-yl)-3-methoxypropan-1-one;hydrochloride (PubChem CID 120989656) has the molecular formula C12H25ClN2O2S and a molecular weight of 296.86 g/mol. Its IUPAC name is 2-amino-1-(3-ethylsulfanylazepan-1-yl)-3-methoxypropan-1-one;hydrochloride.

Molecular Properties

Compound Name2-amino-1-(3-ethylsulfanylazepan-1-yl)-3-methoxypropan-1-one;hydrochloride
PubChem CID120989656
Molecular FormulaC12H25ClN2O2S
Molecular Weight296.86 g/mol
Exact Mass296.13
IUPAC Name2-amino-1-(3-ethylsulfanylazepan-1-yl)-3-methoxypropan-1-one;hydrochloride
SMILESCCSC1CCCCN(C(=O)C(N)COC)C1.Cl
InChIInChI=1S/C12H24N2O2S.ClH/c1-3-17-10-6-4-5-7-14(8-10)12(15)11(13)9-16-2;/h10-11H,3-9,13H2,1-2H3;1H
InChIKeyPXJSCMHXGCLDTJ-UHFFFAOYSA-N
XLogP1.52
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.86
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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(2S)-2-amino-1-(3-ethylsulfanylazepan-1-yl)-3-phenylpropan-1-one;hydrochloride
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2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methoxypropan-1-one
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2-amino-3-methoxy-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
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2-amino-1-(4-cyclohexylpiperazin-1-yl)-3-methoxypropan-1-one
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2-amino-3-methoxy-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
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1-(2-amino-4-methoxybutanoyl)piperidine-3-carboxylic acid
CID 62475203
2-amino-1-(2-ethylmorpholin-4-yl)-3-methoxypropan-1-one;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-ethylsulfanylazepan-1-yl)-3-methoxypropan-1-one;hydrochloride?
The IUPAC name of 2-amino-1-(3-ethylsulfanylazepan-1-yl)-3-methoxypropan-1-one;hydrochloride (CID 120989656) is 2-amino-1-(3-ethylsulfanylazepan-1-yl)-3-methoxypropan-1-one;hydrochloride.
What is the SMILES notation for 2-amino-1-(3-ethylsulfanylazepan-1-yl)-3-methoxypropan-1-one;hydrochloride?
The canonical SMILES for 2-amino-1-(3-ethylsulfanylazepan-1-yl)-3-methoxypropan-1-one;hydrochloride is CCSC1CCCCN(C(=O)C(N)COC)C1.Cl.
What is the InChIKey of 2-amino-1-(3-ethylsulfanylazepan-1-yl)-3-methoxypropan-1-one;hydrochloride?
The InChIKey is PXJSCMHXGCLDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S.ClH/c1-3-17-10-6-4-5-7-14(8-10)12(15)11(13)9-16-2;/h10-11H,3-9,13H2,1-2H3;1H.
What are the key properties of 2-amino-1-(3-ethylsulfanylazepan-1-yl)-3-methoxypropan-1-one;hydrochloride?
2-amino-1-(3-ethylsulfanylazepan-1-yl)-3-methoxypropan-1-one;hydrochloride has a molecular weight of 296.86 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3-ethylsulfanylazepan-1-yl)-3-methoxypropan-1-one;hydrochloride is sourced from PubChem (CID 120989656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).