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

C18H21BrN2OS — CID 2699491

IUPACN-(2-bromo-4-methylphenyl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide
SMILESCSc1ccc(CN(C)CC(=O)Nc2ccc(C)cc2Br)cc1
InChIInChI=1S/C18H21BrN2OS/c1-13-4-9-17(16(19)10-13)20-18(22)12-21(2)11-14-5-7-15(23-3)8-6-14/h4-10H,11-12H2,1-3H3,(H,20,22)
InChIKeyNKDCBKKWDZRZQK-UHFFFAOYSA-N
MW393.35 g/mol
LogP4.55
Rot. Bonds6

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

N-(2-bromo-4-methylphenyl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide (PubChem CID 2699491) has the molecular formula C18H21BrN2OS and a molecular weight of 393.35 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide
PubChem CID2699491
Molecular FormulaC18H21BrN2OS
Molecular Weight393.35 g/mol
Exact Mass392.06
IUPAC NameN-(2-bromo-4-methylphenyl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide
SMILESCSc1ccc(CN(C)CC(=O)Nc2ccc(C)cc2Br)cc1
InChIInChI=1S/C18H21BrN2OS/c1-13-4-9-17(16(19)10-13)20-18(22)12-21(2)11-14-5-7-15(23-3)8-6-14/h4-10H,11-12H2,1-3H3,(H,20,22)
InChIKeyNKDCBKKWDZRZQK-UHFFFAOYSA-N
XLogP4.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.35
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide (CID 2699491) is N-(2-bromo-4-methylphenyl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide is CSc1ccc(CN(C)CC(=O)Nc2ccc(C)cc2Br)cc1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide?
The InChIKey is NKDCBKKWDZRZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2OS/c1-13-4-9-17(16(19)10-13)20-18(22)12-21(2)11-14-5-7-15(23-3)8-6-14/h4-10H,11-12H2,1-3H3,(H,20,22).
What are the key properties of N-(2-bromo-4-methylphenyl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide?
N-(2-bromo-4-methylphenyl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide has a molecular weight of 393.35 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide is sourced from PubChem (CID 2699491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).