2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-[2-(4-chlorophenoxy)ethyl]acetamide

C16H18BrClN2O2S — CID 8971820

IUPAC2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-[2-(4-chlorophenoxy)ethyl]acetamide
SMILESCN(CC(=O)NCCOc1ccc(Cl)cc1)Cc1ccc(Br)s1
InChIInChI=1S/C16H18BrClN2O2S/c1-20(10-14-6-7-15(17)23-14)11-16(21)19-8-9-22-13-4-2-12(18)3-5-13/h2-7H,8-11H2,1H3,(H,19,21)
InChIKeyFJXNYJQGDZUIHL-UHFFFAOYSA-N
MW417.76 g/mol
LogP3.79
Rot. Bonds8

About 2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-[2-(4-chlorophenoxy)ethyl]acetamide

2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-[2-(4-chlorophenoxy)ethyl]acetamide (PubChem CID 8971820) has the molecular formula C16H18BrClN2O2S and a molecular weight of 417.76 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-[2-(4-chlorophenoxy)ethyl]acetamide.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-[2-(4-chlorophenoxy)ethyl]acetamide
PubChem CID8971820
Molecular FormulaC16H18BrClN2O2S
Molecular Weight417.76 g/mol
Exact Mass416.00
IUPAC Name2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-[2-(4-chlorophenoxy)ethyl]acetamide
SMILESCN(CC(=O)NCCOc1ccc(Cl)cc1)Cc1ccc(Br)s1
InChIInChI=1S/C16H18BrClN2O2S/c1-20(10-14-6-7-15(17)23-14)11-16(21)19-8-9-22-13-4-2-12(18)3-5-13/h2-7H,8-11H2,1H3,(H,19,21)
InChIKeyFJXNYJQGDZUIHL-UHFFFAOYSA-N
XLogP3.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.76
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-ethylacetamide
CID 60670553
2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-[(1R)-1-(4-chlorophenyl)ethyl]acetamide
CID 9299053
2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-[1-(4-chlorophenyl)ethyl]acetamide
CID 84973908
N-[2-(4-chlorophenoxy)ethyl]-2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetamide
CID 8692956
2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(methylcarbamoyl)acetamide
CID 40702203
2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(butylcarbamoyl)acetamide
CID 26650831
N-[(5-bromothiophen-2-yl)methyl]-2-(4-chlorophenoxy)acetamide
CID 32775706
2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-(3,4-dimethylphenyl)acetamide
CID 9299122
2-[(5-bromothiophen-2-yl)methyl-methylamino]-N,N-dimethylacetamide
CID 60670568
2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2-phenoxyethyl)acetamide
CID 18087939
2-[2-(4-chlorophenoxy)ethyl-methylamino]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 18083569
2-(2-bromophenyl)-N-[2-(4-chlorophenoxy)ethyl]acetamide
CID 113099511

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-[2-(4-chlorophenoxy)ethyl]acetamide?
The IUPAC name of 2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-[2-(4-chlorophenoxy)ethyl]acetamide (CID 8971820) is 2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-[2-(4-chlorophenoxy)ethyl]acetamide.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-[2-(4-chlorophenoxy)ethyl]acetamide?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-[2-(4-chlorophenoxy)ethyl]acetamide is CN(CC(=O)NCCOc1ccc(Cl)cc1)Cc1ccc(Br)s1.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-[2-(4-chlorophenoxy)ethyl]acetamide?
The InChIKey is FJXNYJQGDZUIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrClN2O2S/c1-20(10-14-6-7-15(17)23-14)11-16(21)19-8-9-22-13-4-2-12(18)3-5-13/h2-7H,8-11H2,1H3,(H,19,21).
What are the key properties of 2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-[2-(4-chlorophenoxy)ethyl]acetamide?
2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-[2-(4-chlorophenoxy)ethyl]acetamide has a molecular weight of 417.76 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)methyl-methylamino]-N-[2-(4-chlorophenoxy)ethyl]acetamide is sourced from PubChem (CID 8971820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).