2-amino-3-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide;hydrochloride

C14H23ClN2O2S — CID 120983892

IUPAC2-amino-3-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide;hydrochloride
SMILESCOCC(N)C(=O)NCCSCc1ccc(C)cc1.Cl
InChIInChI=1S/C14H22N2O2S.ClH/c1-11-3-5-12(6-4-11)10-19-8-7-16-14(17)13(15)9-18-2;/h3-6,13H,7-10,15H2,1-2H3,(H,16,17);1H
InChIKeyLCFNNNKKMLGSEX-UHFFFAOYSA-N
MW318.87 g/mol
LogP1.74
Rot. Bonds8

About 2-amino-3-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide;hydrochloride

2-amino-3-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide;hydrochloride (PubChem CID 120983892) has the molecular formula C14H23ClN2O2S and a molecular weight of 318.87 g/mol. Its IUPAC name is 2-amino-3-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-3-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide;hydrochloride
PubChem CID120983892
Molecular FormulaC14H23ClN2O2S
Molecular Weight318.87 g/mol
Exact Mass318.12
IUPAC Name2-amino-3-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide;hydrochloride
SMILESCOCC(N)C(=O)NCCSCc1ccc(C)cc1.Cl
InChIInChI=1S/C14H22N2O2S.ClH/c1-11-3-5-12(6-4-11)10-19-8-7-16-14(17)13(15)9-18-2;/h3-6,13H,7-10,15H2,1-2H3,(H,16,17);1H
InChIKeyLCFNNNKKMLGSEX-UHFFFAOYSA-N
XLogP1.74
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.87
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methoxypropanamide
CID 120983883
ethyl 3-[[2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoyl]amino]propanoate
CID 10041948
1-(2-methoxyethyl)-2-methyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]guanidine
CID 110941896
2-(4-tert-butylphenoxy)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 21367134
methyl 3-[(2-amino-3-methoxypropanoyl)amino]-2-(4-methylphenyl)propanoate
CID 120989334
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide
CID 78804949
methyl 3-[(4-methylphenyl)methylsulfanyl]propanoate
CID 17380371
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methylphenyl)acetamide
CID 38016538
2-amino-3-methoxy-N-[(4-phenylphenyl)methyl]propanamide
CID 68649669
N-[2-(4-acetamidophenyl)ethyl]-2-amino-3-methoxypropanamide
CID 120989107
2-amino-3-methoxy-N-[(4-phenylphenyl)methyl]propanamide;hydrochloride
CID 68649668
2-amino-3-methoxy-N-[2-(4-nitrophenyl)ethyl]propanamide;hydrochloride
CID 120987128

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide;hydrochloride?
The IUPAC name of 2-amino-3-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide;hydrochloride (CID 120983892) is 2-amino-3-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide;hydrochloride.
What is the SMILES notation for 2-amino-3-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide;hydrochloride?
The canonical SMILES for 2-amino-3-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide;hydrochloride is COCC(N)C(=O)NCCSCc1ccc(C)cc1.Cl.
What is the InChIKey of 2-amino-3-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide;hydrochloride?
The InChIKey is LCFNNNKKMLGSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S.ClH/c1-11-3-5-12(6-4-11)10-19-8-7-16-14(17)13(15)9-18-2;/h3-6,13H,7-10,15H2,1-2H3,(H,16,17);1H.
What are the key properties of 2-amino-3-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide;hydrochloride?
2-amino-3-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide;hydrochloride has a molecular weight of 318.87 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide;hydrochloride is sourced from PubChem (CID 120983892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).