2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-(3-methylsulfanylphenyl)acetamide

C18H21BrN2O2S — CID 112797144

IUPAC2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-(3-methylsulfanylphenyl)acetamide
SMILESCOc1ccc(C(C)NCC(=O)Nc2cccc(SC)c2)cc1Br
InChIInChI=1S/C18H21BrN2O2S/c1-12(13-7-8-17(23-2)16(19)9-13)20-11-18(22)21-14-5-4-6-15(10-14)24-3/h4-10,12,20H,11H2,1-3H3,(H,21,22)
InChIKeyIQWJZGCSDJWOHB-UHFFFAOYSA-N
MW409.35 g/mol
LogP4.47
Rot. Bonds7

About 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-(3-methylsulfanylphenyl)acetamide

2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 112797144) has the molecular formula C18H21BrN2O2S and a molecular weight of 409.35 g/mol. Its IUPAC name is 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-(3-methylsulfanylphenyl)acetamide
PubChem CID112797144
Molecular FormulaC18H21BrN2O2S
Molecular Weight409.35 g/mol
Exact Mass408.05
IUPAC Name2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-(3-methylsulfanylphenyl)acetamide
SMILESCOc1ccc(C(C)NCC(=O)Nc2cccc(SC)c2)cc1Br
InChIInChI=1S/C18H21BrN2O2S/c1-12(13-7-8-17(23-2)16(19)9-13)20-11-18(22)21-14-5-4-6-15(10-14)24-3/h4-10,12,20H,11H2,1-3H3,(H,21,22)
InChIKeyIQWJZGCSDJWOHB-UHFFFAOYSA-N
XLogP4.47
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-(3-methoxyphenyl)acetamide
CID 9001033
2-[[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-(3,4-dimethylphenyl)acetamide
CID 9001008
2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-(3,5-dimethylphenyl)acetamide
CID 112797123
2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-(2-bromophenyl)acetamide
CID 112797136
2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 112805286
2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-(2-ethyl-6-methylphenyl)acetamide
CID 9001281
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 7647849
2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-(2-phenylphenyl)acetamide
CID 112797150
2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-(5-chloro-2-methylphenyl)acetamide
CID 84897745
2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 9001809
2-[[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-[[(2S)-butan-2-yl]carbamoyl]acetamide
CID 9001571
N-(3-bromophenyl)-2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]acetamide
CID 81352967

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-(3-methylsulfanylphenyl)acetamide (CID 112797144) is 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-(3-methylsulfanylphenyl)acetamide is COc1ccc(C(C)NCC(=O)Nc2cccc(SC)c2)cc1Br.
What is the InChIKey of 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is IQWJZGCSDJWOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O2S/c1-12(13-7-8-17(23-2)16(19)9-13)20-11-18(22)21-14-5-4-6-15(10-14)24-3/h4-10,12,20H,11H2,1-3H3,(H,21,22).
What are the key properties of 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-(3-methylsulfanylphenyl)acetamide?
2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 409.35 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 112797144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).