N-(3-amino-4-methoxyphenyl)-2-(oxan-2-ylmethylsulfanyl)acetamide;hydrochloride

C15H23ClN2O3S — CID 119420081

IUPACN-(3-amino-4-methoxyphenyl)-2-(oxan-2-ylmethylsulfanyl)acetamide;hydrochloride
SMILESCOc1ccc(NC(=O)CSCC2CCCCO2)cc1N.Cl
InChIInChI=1S/C15H22N2O3S.ClH/c1-19-14-6-5-11(8-13(14)16)17-15(18)10-21-9-12-4-2-3-7-20-12;/h5-6,8,12H,2-4,7,9-10,16H2,1H3,(H,17,18);1H
InChIKeyPTTQBILUGYVSTP-UHFFFAOYSA-N
MW346.88 g/mol
LogP2.94
Rot. Bonds6

About N-(3-amino-4-methoxyphenyl)-2-(oxan-2-ylmethylsulfanyl)acetamide;hydrochloride

N-(3-amino-4-methoxyphenyl)-2-(oxan-2-ylmethylsulfanyl)acetamide;hydrochloride (PubChem CID 119420081) has the molecular formula C15H23ClN2O3S and a molecular weight of 346.88 g/mol. Its IUPAC name is N-(3-amino-4-methoxyphenyl)-2-(oxan-2-ylmethylsulfanyl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-4-methoxyphenyl)-2-(oxan-2-ylmethylsulfanyl)acetamide;hydrochloride
PubChem CID119420081
Molecular FormulaC15H23ClN2O3S
Molecular Weight346.88 g/mol
Exact Mass346.11
IUPAC NameN-(3-amino-4-methoxyphenyl)-2-(oxan-2-ylmethylsulfanyl)acetamide;hydrochloride
SMILESCOc1ccc(NC(=O)CSCC2CCCCO2)cc1N.Cl
InChIInChI=1S/C15H22N2O3S.ClH/c1-19-14-6-5-11(8-13(14)16)17-15(18)10-21-9-12-4-2-3-7-20-12;/h5-6,8,12H,2-4,7,9-10,16H2,1H3,(H,17,18);1H
InChIKeyPTTQBILUGYVSTP-UHFFFAOYSA-N
XLogP2.94
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.88
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 62215161
N-(4-amino-3-methoxyphenyl)-3-(oxan-2-yl)propanamide
CID 63953371
N-(3-amino-4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide;hydrochloride
CID 119420453
N-(3-amino-4-methoxyphenyl)cyclooctanecarboxamide
CID 65023208
N-(2-methyl-5-oxo-1,2-oxazol-3-yl)-2-(oxan-2-ylmethylsulfanyl)acetamide
CID 126841566
N'-(3,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)propanediamide
CID 108943726
N-(3-amino-4-methoxyphenyl)-3-(oxolan-3-yl)propanamide
CID 119419889
N-(5-amino-2-chlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)acetamide
CID 106494309
N-(3-amino-4-methoxyphenyl)-2-(dimethylamino)acetamide;hydrochloride
CID 67315900
N-(5-amino-2-methoxyphenyl)-3-(oxan-2-yl)propanamide
CID 63950896
N-(3-amino-4-methoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride
CID 119419882

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-methoxyphenyl)-2-(oxan-2-ylmethylsulfanyl)acetamide;hydrochloride?
The IUPAC name of N-(3-amino-4-methoxyphenyl)-2-(oxan-2-ylmethylsulfanyl)acetamide;hydrochloride (CID 119420081) is N-(3-amino-4-methoxyphenyl)-2-(oxan-2-ylmethylsulfanyl)acetamide;hydrochloride.
What is the SMILES notation for N-(3-amino-4-methoxyphenyl)-2-(oxan-2-ylmethylsulfanyl)acetamide;hydrochloride?
The canonical SMILES for N-(3-amino-4-methoxyphenyl)-2-(oxan-2-ylmethylsulfanyl)acetamide;hydrochloride is COc1ccc(NC(=O)CSCC2CCCCO2)cc1N.Cl.
What is the InChIKey of N-(3-amino-4-methoxyphenyl)-2-(oxan-2-ylmethylsulfanyl)acetamide;hydrochloride?
The InChIKey is PTTQBILUGYVSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S.ClH/c1-19-14-6-5-11(8-13(14)16)17-15(18)10-21-9-12-4-2-3-7-20-12;/h5-6,8,12H,2-4,7,9-10,16H2,1H3,(H,17,18);1H.
What are the key properties of N-(3-amino-4-methoxyphenyl)-2-(oxan-2-ylmethylsulfanyl)acetamide;hydrochloride?
N-(3-amino-4-methoxyphenyl)-2-(oxan-2-ylmethylsulfanyl)acetamide;hydrochloride has a molecular weight of 346.88 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-methoxyphenyl)-2-(oxan-2-ylmethylsulfanyl)acetamide;hydrochloride is sourced from PubChem (CID 119420081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).