3-bromo-N-[[2-(3-methylbutoxy)phenyl]methyl]thiophene-2-carboxamide

C17H20BrNO2S — CID 60618416

IUPAC3-bromo-N-[[2-(3-methylbutoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESCC(C)CCOc1ccccc1CNC(=O)c1sccc1Br
InChIInChI=1S/C17H20BrNO2S/c1-12(2)7-9-21-15-6-4-3-5-13(15)11-19-17(20)16-14(18)8-10-22-16/h3-6,8,10,12H,7,9,11H2,1-2H3,(H,19,20)
InChIKeyBAAIVCAMVUZCBE-UHFFFAOYSA-N
MW382.32 g/mol
LogP4.87
Rot. Bonds7

About 3-bromo-N-[[2-(3-methylbutoxy)phenyl]methyl]thiophene-2-carboxamide

3-bromo-N-[[2-(3-methylbutoxy)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 60618416) has the molecular formula C17H20BrNO2S and a molecular weight of 382.32 g/mol. Its IUPAC name is 3-bromo-N-[[2-(3-methylbutoxy)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[[2-(3-methylbutoxy)phenyl]methyl]thiophene-2-carboxamide
PubChem CID60618416
Molecular FormulaC17H20BrNO2S
Molecular Weight382.32 g/mol
Exact Mass381.04
IUPAC Name3-bromo-N-[[2-(3-methylbutoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESCC(C)CCOc1ccccc1CNC(=O)c1sccc1Br
InChIInChI=1S/C17H20BrNO2S/c1-12(2)7-9-21-15-6-4-3-5-13(15)11-19-17(20)16-14(18)8-10-22-16/h3-6,8,10,12H,7,9,11H2,1-2H3,(H,19,20)
InChIKeyBAAIVCAMVUZCBE-UHFFFAOYSA-N
XLogP4.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.32
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-[(2-hydroxyphenyl)methyl]thiophene-2-carboxamide
CID 115598761
2-(4-aminophenyl)-N-[[2-(3-methylbutoxy)phenyl]methyl]acetamide
CID 119759010
N-[[2-(3-methylbutoxy)phenyl]methyl]-2-propan-2-ylsulfonylbenzamide
CID 60622145
(2S)-2-amino-3,3-dimethyl-N-[[2-(3-methylbutoxy)phenyl]methyl]butanamide;hydrochloride
CID 119759025
3-bromo-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
CID 60778137
N-[[2-(3-methylbutoxy)phenyl]methyl]-2-phenylmethoxypropanamide
CID 60618262
(2S)-2-amino-N-[[2-(3-methylbutoxy)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119309297
4-(methylamino)-N-[[2-(3-methylbutoxy)phenyl]methyl]butanamide;hydrochloride
CID 119759011
N-[[2-(3-methylbutoxy)phenyl]methyl]-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
CID 60622044
N-[[2-(3-methylbutoxy)phenyl]methyl]-2-morpholin-4-ylbenzamide
CID 60621982
1-(bromomethyl)-2-(3-methylbutoxy)benzene
CID 43141565
3-bromo-4-(3-methylbutoxy)-N-(thiophen-2-ylmethyl)benzamide
CID 54793444

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[2-(3-methylbutoxy)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 3-bromo-N-[[2-(3-methylbutoxy)phenyl]methyl]thiophene-2-carboxamide (CID 60618416) is 3-bromo-N-[[2-(3-methylbutoxy)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-bromo-N-[[2-(3-methylbutoxy)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 3-bromo-N-[[2-(3-methylbutoxy)phenyl]methyl]thiophene-2-carboxamide is CC(C)CCOc1ccccc1CNC(=O)c1sccc1Br.
What is the InChIKey of 3-bromo-N-[[2-(3-methylbutoxy)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is BAAIVCAMVUZCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO2S/c1-12(2)7-9-21-15-6-4-3-5-13(15)11-19-17(20)16-14(18)8-10-22-16/h3-6,8,10,12H,7,9,11H2,1-2H3,(H,19,20).
What are the key properties of 3-bromo-N-[[2-(3-methylbutoxy)phenyl]methyl]thiophene-2-carboxamide?
3-bromo-N-[[2-(3-methylbutoxy)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 382.32 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[2-(3-methylbutoxy)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 60618416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).