N-[(3-amino-4-methoxyphenyl)methyl]-2-phenylsulfanylacetamide

C16H18N2O2S — CID 79211970

IUPACN-[(3-amino-4-methoxyphenyl)methyl]-2-phenylsulfanylacetamide
SMILESCOc1ccc(CNC(=O)CSc2ccccc2)cc1N
InChIInChI=1S/C16H18N2O2S/c1-20-15-8-7-12(9-14(15)17)10-18-16(19)11-21-13-5-3-2-4-6-13/h2-9H,10-11,17H2,1H3,(H,18,19)
InChIKeyLVYAYBHRCWXMMK-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.69
Rot. Bonds6

About N-[(3-amino-4-methoxyphenyl)methyl]-2-phenylsulfanylacetamide

N-[(3-amino-4-methoxyphenyl)methyl]-2-phenylsulfanylacetamide (PubChem CID 79211970) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is N-[(3-amino-4-methoxyphenyl)methyl]-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[(3-amino-4-methoxyphenyl)methyl]-2-phenylsulfanylacetamide
PubChem CID79211970
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC NameN-[(3-amino-4-methoxyphenyl)methyl]-2-phenylsulfanylacetamide
SMILESCOc1ccc(CNC(=O)CSc2ccccc2)cc1N
InChIInChI=1S/C16H18N2O2S/c1-20-15-8-7-12(9-14(15)17)10-18-16(19)11-21-13-5-3-2-4-6-13/h2-9H,10-11,17H2,1H3,(H,18,19)
InChIKeyLVYAYBHRCWXMMK-UHFFFAOYSA-N
XLogP2.69
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylacetamide
CID 2707709
N-[(3-amino-4-methoxyphenyl)methyl]-2-(2-fluorophenyl)acetamide
CID 60972241
N-benzyl-2-(4-methoxyphenyl)sulfanylacetamide
CID 41320624
N-[(3-amino-4-methoxyphenyl)methyl]-2-cyclopropylacetamide
CID 55031718
N-[(3-amino-4-methoxyphenyl)methyl]-2-hydroxybenzamide
CID 60973203
N-[(3-amino-4-methoxyphenyl)methyl]-2-(3-chlorophenyl)acetamide
CID 62503557
2-(3,4-dimethoxyphenyl)sulfanyl-N-[(3-methylphenyl)methyl]acetamide
CID 28577640
N-[(6-methoxynaphthalen-2-yl)methyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 41287271
2-(4-aminophenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide
CID 43299053
N-[[4-(2-aminoethyl)phenyl]methyl]-2-phenylsulfanylacetamide
CID 62501307
N-[(3-amino-4-methoxyphenyl)methyl]-2-methylpropanamide
CID 60972714
N-[[4-(bromomethyl)phenyl]methyl]-2-phenylsulfanylacetamide
CID 107233586

Frequently Asked Questions

What is the IUPAC name of N-[(3-amino-4-methoxyphenyl)methyl]-2-phenylsulfanylacetamide?
The IUPAC name of N-[(3-amino-4-methoxyphenyl)methyl]-2-phenylsulfanylacetamide (CID 79211970) is N-[(3-amino-4-methoxyphenyl)methyl]-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[(3-amino-4-methoxyphenyl)methyl]-2-phenylsulfanylacetamide?
The canonical SMILES for N-[(3-amino-4-methoxyphenyl)methyl]-2-phenylsulfanylacetamide is COc1ccc(CNC(=O)CSc2ccccc2)cc1N.
What is the InChIKey of N-[(3-amino-4-methoxyphenyl)methyl]-2-phenylsulfanylacetamide?
The InChIKey is LVYAYBHRCWXMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-20-15-8-7-12(9-14(15)17)10-18-16(19)11-21-13-5-3-2-4-6-13/h2-9H,10-11,17H2,1H3,(H,18,19).
What are the key properties of N-[(3-amino-4-methoxyphenyl)methyl]-2-phenylsulfanylacetamide?
N-[(3-amino-4-methoxyphenyl)methyl]-2-phenylsulfanylacetamide has a molecular weight of 302.40 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-amino-4-methoxyphenyl)methyl]-2-phenylsulfanylacetamide is sourced from PubChem (CID 79211970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).