N-[3-(1-hydroxy-2-methoxyethyl)phenyl]-2-methyl-3-methylsulfanylpropanamide

C14H21NO3S — CID 126817903

IUPACN-[3-(1-hydroxy-2-methoxyethyl)phenyl]-2-methyl-3-methylsulfanylpropanamide
SMILESCOCC(O)c1cccc(NC(=O)C(C)CSC)c1
InChIInChI=1S/C14H21NO3S/c1-10(9-19-3)14(17)15-12-6-4-5-11(7-12)13(16)8-18-2/h4-7,10,13,16H,8-9H2,1-3H3,(H,15,17)
InChIKeyDKHWUKXXGHUNPY-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.30
Rot. Bonds7

About N-[3-(1-hydroxy-2-methoxyethyl)phenyl]-2-methyl-3-methylsulfanylpropanamide

N-[3-(1-hydroxy-2-methoxyethyl)phenyl]-2-methyl-3-methylsulfanylpropanamide (PubChem CID 126817903) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is N-[3-(1-hydroxy-2-methoxyethyl)phenyl]-2-methyl-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-[3-(1-hydroxy-2-methoxyethyl)phenyl]-2-methyl-3-methylsulfanylpropanamide
PubChem CID126817903
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC NameN-[3-(1-hydroxy-2-methoxyethyl)phenyl]-2-methyl-3-methylsulfanylpropanamide
SMILESCOCC(O)c1cccc(NC(=O)C(C)CSC)c1
InChIInChI=1S/C14H21NO3S/c1-10(9-19-3)14(17)15-12-6-4-5-11(7-12)13(16)8-18-2/h4-7,10,13,16H,8-9H2,1-3H3,(H,15,17)
InChIKeyDKHWUKXXGHUNPY-UHFFFAOYSA-N
XLogP2.30
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoate
CID 113233668
3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoic acid
CID 119219573
N-(3-acetamidophenyl)-2-amino-3-methoxypropanamide;hydrochloride
CID 120983461
N-[3-[1-[(1-methoxy-3-methylbutan-2-yl)amino]ethyl]phenyl]acetamide
CID 65047227
2-[[3-[(3-methoxy-2-methylpropanoyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240630
2-methyl-N-[3-[1-(methylamino)ethyl]phenyl]butanamide
CID 43507778
N-[3-[1-(ethylamino)ethyl]phenyl]-2-methylbutanamide
CID 43507836
2-amino-3-methoxy-N-[3-(2-methoxypropanoylamino)phenyl]propanamide;hydrochloride
CID 120987592
3-ethyl-N-[3-(1-hydroxy-2-methoxyethyl)phenyl]benzenesulfonamide
CID 126815984
2-methoxy-1-[3-(2-methylpropyl)phenyl]ethanol
CID 116543527
4-methoxy-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 62480410
N-(3-acetamidophenyl)-3-chloro-2-methylpropanamide
CID 62728455

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-hydroxy-2-methoxyethyl)phenyl]-2-methyl-3-methylsulfanylpropanamide?
The IUPAC name of N-[3-(1-hydroxy-2-methoxyethyl)phenyl]-2-methyl-3-methylsulfanylpropanamide (CID 126817903) is N-[3-(1-hydroxy-2-methoxyethyl)phenyl]-2-methyl-3-methylsulfanylpropanamide.
What is the SMILES notation for N-[3-(1-hydroxy-2-methoxyethyl)phenyl]-2-methyl-3-methylsulfanylpropanamide?
The canonical SMILES for N-[3-(1-hydroxy-2-methoxyethyl)phenyl]-2-methyl-3-methylsulfanylpropanamide is COCC(O)c1cccc(NC(=O)C(C)CSC)c1.
What is the InChIKey of N-[3-(1-hydroxy-2-methoxyethyl)phenyl]-2-methyl-3-methylsulfanylpropanamide?
The InChIKey is DKHWUKXXGHUNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-10(9-19-3)14(17)15-12-6-4-5-11(7-12)13(16)8-18-2/h4-7,10,13,16H,8-9H2,1-3H3,(H,15,17).
What are the key properties of N-[3-(1-hydroxy-2-methoxyethyl)phenyl]-2-methyl-3-methylsulfanylpropanamide?
N-[3-(1-hydroxy-2-methoxyethyl)phenyl]-2-methyl-3-methylsulfanylpropanamide has a molecular weight of 283.39 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-hydroxy-2-methoxyethyl)phenyl]-2-methyl-3-methylsulfanylpropanamide is sourced from PubChem (CID 126817903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).