N-benzyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide

C18H22N2OS — CID 2462213

IUPACN-benzyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide
SMILESCSc1ccc(CN(C)CC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C18H22N2OS/c1-20(13-16-8-10-17(22-2)11-9-16)14-18(21)19-12-15-6-4-3-5-7-15/h3-11H,12-14H2,1-2H3,(H,19,21)
InChIKeyJUKIRNRZAOGYJX-UHFFFAOYSA-N
MW314.45 g/mol
LogP3.16
Rot. Bonds7

About N-benzyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide

N-benzyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide (PubChem CID 2462213) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is N-benzyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide
PubChem CID2462213
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC NameN-benzyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide
SMILESCSc1ccc(CN(C)CC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C18H22N2OS/c1-20(13-16-8-10-17(22-2)11-9-16)14-18(21)19-12-15-6-4-3-5-7-15/h3-11H,12-14H2,1-2H3,(H,19,21)
InChIKeyJUKIRNRZAOGYJX-UHFFFAOYSA-N
XLogP3.16
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide?
The IUPAC name of N-benzyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide (CID 2462213) is N-benzyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide.
What is the SMILES notation for N-benzyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide?
The canonical SMILES for N-benzyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide is CSc1ccc(CN(C)CC(=O)NCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide?
The InChIKey is JUKIRNRZAOGYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-20(13-16-8-10-17(22-2)11-9-16)14-18(21)19-12-15-6-4-3-5-7-15/h3-11H,12-14H2,1-2H3,(H,19,21).
What are the key properties of N-benzyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide?
N-benzyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide has a molecular weight of 314.45 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide is sourced from PubChem (CID 2462213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).