2-(2-benzylsulfanylethylamino)-1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one;hydrochloride

C21H28ClNO3S — CID 117067940

IUPAC2-(2-benzylsulfanylethylamino)-1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one;hydrochloride
SMILESCOc1ccc(C(=O)C(C)(C)NCCSCc2ccccc2)cc1OC.Cl
InChIInChI=1S/C21H27NO3S.ClH/c1-21(2,22-12-13-26-15-16-8-6-5-7-9-16)20(23)17-10-11-18(24-3)19(14-17)25-4;/h5-11,14,22H,12-13,15H2,1-4H3;1H
InChIKeyYWCAUTPXFHUOAT-UHFFFAOYSA-N
MW409.98 g/mol
LogP4.61
Rot. Bonds10

About 2-(2-benzylsulfanylethylamino)-1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one;hydrochloride

2-(2-benzylsulfanylethylamino)-1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one;hydrochloride (PubChem CID 117067940) has the molecular formula C21H28ClNO3S and a molecular weight of 409.98 g/mol. Its IUPAC name is 2-(2-benzylsulfanylethylamino)-1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name2-(2-benzylsulfanylethylamino)-1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one;hydrochloride
PubChem CID117067940
Molecular FormulaC21H28ClNO3S
Molecular Weight409.98 g/mol
Exact Mass409.15
IUPAC Name2-(2-benzylsulfanylethylamino)-1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one;hydrochloride
SMILESCOc1ccc(C(=O)C(C)(C)NCCSCc2ccccc2)cc1OC.Cl
InChIInChI=1S/C21H27NO3S.ClH/c1-21(2,22-12-13-26-15-16-8-6-5-7-9-16)20(23)17-10-11-18(24-3)19(14-17)25-4;/h5-11,14,22H,12-13,15H2,1-4H3;1H
InChIKeyYWCAUTPXFHUOAT-UHFFFAOYSA-N
XLogP4.61
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.98
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-benzylsulfanylethyl)-4-(difluoromethoxy)-3-methoxybenzamide
CID 8749675
2-amino-2-benzyl-1-(3,4-dimethoxyphenyl)-3,3-dimethylbutan-1-one
CID 22019759
N-(2-benzylsulfanylethyl)-2-methoxy-5-methylbenzamide
CID 9470342
2,2,2-trifluoro-1-(4-methoxy-3-phenylmethoxyphenyl)ethanone
CID 83951245
1-(3-benzylsulfanylpropyl)-3-(3,4-dimethoxyphenyl)thiourea
CID 100691949
N-(2-benzylsulfanylethyl)-2-(4-methoxy-3-methylphenyl)acetamide
CID 100765199
N-(2-benzylsulfanylethyl)-2-methoxybenzamide
CID 5225725
[2-(2-benzylsulfanylethylamino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7627760
1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethanone
CID 2758493
N-(2-benzylsulfanylethyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 18116057
N-(2-benzylsulfanylethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 24548233
N-(2-benzylsulfanylethyl)-2-[2-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino]acetamide
CID 22303802

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylsulfanylethylamino)-1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one;hydrochloride?
The IUPAC name of 2-(2-benzylsulfanylethylamino)-1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one;hydrochloride (CID 117067940) is 2-(2-benzylsulfanylethylamino)-1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one;hydrochloride.
What is the SMILES notation for 2-(2-benzylsulfanylethylamino)-1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one;hydrochloride?
The canonical SMILES for 2-(2-benzylsulfanylethylamino)-1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one;hydrochloride is COc1ccc(C(=O)C(C)(C)NCCSCc2ccccc2)cc1OC.Cl.
What is the InChIKey of 2-(2-benzylsulfanylethylamino)-1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one;hydrochloride?
The InChIKey is YWCAUTPXFHUOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S.ClH/c1-21(2,22-12-13-26-15-16-8-6-5-7-9-16)20(23)17-10-11-18(24-3)19(14-17)25-4;/h5-11,14,22H,12-13,15H2,1-4H3;1H.
What are the key properties of 2-(2-benzylsulfanylethylamino)-1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one;hydrochloride?
2-(2-benzylsulfanylethylamino)-1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one;hydrochloride has a molecular weight of 409.98 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylsulfanylethylamino)-1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one;hydrochloride is sourced from PubChem (CID 117067940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).