4-amino-3-methoxy-1-(3-phenylthiomorpholin-4-yl)butan-1-one;hydrochloride

C15H23ClN2O2S — CID 120588087

IUPAC4-amino-3-methoxy-1-(3-phenylthiomorpholin-4-yl)butan-1-one;hydrochloride
SMILESCOC(CN)CC(=O)N1CCSCC1c1ccccc1.Cl
InChIInChI=1S/C15H22N2O2S.ClH/c1-19-13(10-16)9-15(18)17-7-8-20-11-14(17)12-5-3-2-4-6-12;/h2-6,13-14H,7-11,16H2,1H3;1H
InChIKeyYCTAQBGFSRAEIH-UHFFFAOYSA-N
MW330.88 g/mol
LogP2.09
Rot. Bonds5

About 4-amino-3-methoxy-1-(3-phenylthiomorpholin-4-yl)butan-1-one;hydrochloride

4-amino-3-methoxy-1-(3-phenylthiomorpholin-4-yl)butan-1-one;hydrochloride (PubChem CID 120588087) has the molecular formula C15H23ClN2O2S and a molecular weight of 330.88 g/mol. Its IUPAC name is 4-amino-3-methoxy-1-(3-phenylthiomorpholin-4-yl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name4-amino-3-methoxy-1-(3-phenylthiomorpholin-4-yl)butan-1-one;hydrochloride
PubChem CID120588087
Molecular FormulaC15H23ClN2O2S
Molecular Weight330.88 g/mol
Exact Mass330.12
IUPAC Name4-amino-3-methoxy-1-(3-phenylthiomorpholin-4-yl)butan-1-one;hydrochloride
SMILESCOC(CN)CC(=O)N1CCSCC1c1ccccc1.Cl
InChIInChI=1S/C15H22N2O2S.ClH/c1-19-13(10-16)9-15(18)17-7-8-20-11-14(17)12-5-3-2-4-6-12;/h2-6,13-14H,7-11,16H2,1H3;1H
InChIKeyYCTAQBGFSRAEIH-UHFFFAOYSA-N
XLogP2.09
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.88
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(3-phenylthiomorpholin-4-yl)ethanone;hydrochloride
CID 119281363
4-amino-1-(3-phenylthiomorpholin-4-yl)pentan-1-one
CID 120559857
7-amino-1-(3-phenylthiomorpholin-4-yl)heptan-1-one
CID 119708915
1-(3-phenylthiomorpholin-4-yl)-3-piperidin-4-ylbutan-1-one
CID 119708943
4-amino-3-methoxy-1-[2-(4-methylphenyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 120592293
4-amino-3-methoxy-1-(4-phenylpiperidin-1-yl)butan-1-one
CID 103155063
4-amino-3-methoxy-1-[2-(4-methylphenyl)piperidin-1-yl]butan-1-one
CID 120592294
4-amino-3-methoxy-1-[2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 120588726
(3S)-4-amino-1-[(2S)-2-(4-fluorophenyl)piperidin-1-yl]-3-methoxybutan-1-one
CID 125120184
4-amino-3-methoxy-1-[2-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one
CID 120588727
4-amino-3-methoxy-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one
CID 120592694
7-amino-1-[3-(4-chlorophenyl)thiomorpholin-4-yl]heptan-1-one;hydrochloride
CID 119793251

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methoxy-1-(3-phenylthiomorpholin-4-yl)butan-1-one;hydrochloride?
The IUPAC name of 4-amino-3-methoxy-1-(3-phenylthiomorpholin-4-yl)butan-1-one;hydrochloride (CID 120588087) is 4-amino-3-methoxy-1-(3-phenylthiomorpholin-4-yl)butan-1-one;hydrochloride.
What is the SMILES notation for 4-amino-3-methoxy-1-(3-phenylthiomorpholin-4-yl)butan-1-one;hydrochloride?
The canonical SMILES for 4-amino-3-methoxy-1-(3-phenylthiomorpholin-4-yl)butan-1-one;hydrochloride is COC(CN)CC(=O)N1CCSCC1c1ccccc1.Cl.
What is the InChIKey of 4-amino-3-methoxy-1-(3-phenylthiomorpholin-4-yl)butan-1-one;hydrochloride?
The InChIKey is YCTAQBGFSRAEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S.ClH/c1-19-13(10-16)9-15(18)17-7-8-20-11-14(17)12-5-3-2-4-6-12;/h2-6,13-14H,7-11,16H2,1H3;1H.
What are the key properties of 4-amino-3-methoxy-1-(3-phenylthiomorpholin-4-yl)butan-1-one;hydrochloride?
4-amino-3-methoxy-1-(3-phenylthiomorpholin-4-yl)butan-1-one;hydrochloride has a molecular weight of 330.88 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methoxy-1-(3-phenylthiomorpholin-4-yl)butan-1-one;hydrochloride is sourced from PubChem (CID 120588087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).