3-bromo-4-(3-methylbutoxy)-N-(thiophen-2-ylmethyl)benzamide

C17H20BrNO2S — CID 54793444

IUPAC3-bromo-4-(3-methylbutoxy)-N-(thiophen-2-ylmethyl)benzamide
SMILESCC(C)CCOc1ccc(C(=O)NCc2cccs2)cc1Br
InChIInChI=1S/C17H20BrNO2S/c1-12(2)7-8-21-16-6-5-13(10-15(16)18)17(20)19-11-14-4-3-9-22-14/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,19,20)
InChIKeyKAHLRYAJHQYNCN-UHFFFAOYSA-N
MW382.32 g/mol
LogP4.87
Rot. Bonds7

About 3-bromo-4-(3-methylbutoxy)-N-(thiophen-2-ylmethyl)benzamide

3-bromo-4-(3-methylbutoxy)-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 54793444) has the molecular formula C17H20BrNO2S and a molecular weight of 382.32 g/mol. Its IUPAC name is 3-bromo-4-(3-methylbutoxy)-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-bromo-4-(3-methylbutoxy)-N-(thiophen-2-ylmethyl)benzamide
PubChem CID54793444
Molecular FormulaC17H20BrNO2S
Molecular Weight382.32 g/mol
Exact Mass381.04
IUPAC Name3-bromo-4-(3-methylbutoxy)-N-(thiophen-2-ylmethyl)benzamide
SMILESCC(C)CCOc1ccc(C(=O)NCc2cccs2)cc1Br
InChIInChI=1S/C17H20BrNO2S/c1-12(2)7-8-21-16-6-5-13(10-15(16)18)17(20)19-11-14-4-3-9-22-14/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,19,20)
InChIKeyKAHLRYAJHQYNCN-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-chloro-5-methoxy-4-(3-methylbutoxy)-N-(thiophen-2-ylmethyl)benzamide
CID 31288260
3-bromo-4-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 79460548
3-bromo-4-(3-methylbutoxy)-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 54783616
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-bromo-4-methoxybenzoate
CID 9309989
N'-[3-bromo-4-(3-methylbutoxy)benzoyl]-3,4,5-trimethoxybenzohydrazide
CID 17339516
3-ethoxy-4-methoxy-N-(thiophen-2-ylmethyl)benzamide
CID 39045573
3-bromo-N-(4-bromophenyl)-4-(3-methylbutoxy)benzamide
CID 17339332
3-bromo-4-(3-methylbutoxy)-N-[4-(3-methylbutoxy)phenyl]benzamide
CID 17339461
3-amino-4-bromo-N-(thiophen-2-ylmethyl)benzamide
CID 61093192
3-bromo-4-(3-methylbutoxy)-N-[3-(3-methylbutoxy)phenyl]benzamide
CID 17097335
3-methylbutyl 3-bromo-4-(3-methylbutoxy)benzoate
CID 54793284
3-methoxy-4-(3-methylbutoxy)-N'-(3-thiophen-2-ylpropanoyl)benzohydrazide
CID 24553723

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-methylbutoxy)-N-(thiophen-2-ylmethyl)benzamide?
The IUPAC name of 3-bromo-4-(3-methylbutoxy)-N-(thiophen-2-ylmethyl)benzamide (CID 54793444) is 3-bromo-4-(3-methylbutoxy)-N-(thiophen-2-ylmethyl)benzamide.
What is the SMILES notation for 3-bromo-4-(3-methylbutoxy)-N-(thiophen-2-ylmethyl)benzamide?
The canonical SMILES for 3-bromo-4-(3-methylbutoxy)-N-(thiophen-2-ylmethyl)benzamide is CC(C)CCOc1ccc(C(=O)NCc2cccs2)cc1Br.
What is the InChIKey of 3-bromo-4-(3-methylbutoxy)-N-(thiophen-2-ylmethyl)benzamide?
The InChIKey is KAHLRYAJHQYNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO2S/c1-12(2)7-8-21-16-6-5-13(10-15(16)18)17(20)19-11-14-4-3-9-22-14/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,19,20).
What are the key properties of 3-bromo-4-(3-methylbutoxy)-N-(thiophen-2-ylmethyl)benzamide?
3-bromo-4-(3-methylbutoxy)-N-(thiophen-2-ylmethyl)benzamide 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-4-(3-methylbutoxy)-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 54793444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).