3-bromo-N-(2,2-dimethyloxan-4-yl)-4-methoxybenzamide

C15H20BrNO3 — CID 115563924

IUPAC3-bromo-N-(2,2-dimethyloxan-4-yl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC2CCOC(C)(C)C2)cc1Br
InChIInChI=1S/C15H20BrNO3/c1-15(2)9-11(6-7-20-15)17-14(18)10-4-5-13(19-3)12(16)8-10/h4-5,8,11H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyHKXXKTOGEJFNPL-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.15
Rot. Bonds3

About 3-bromo-N-(2,2-dimethyloxan-4-yl)-4-methoxybenzamide

3-bromo-N-(2,2-dimethyloxan-4-yl)-4-methoxybenzamide (PubChem CID 115563924) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 3-bromo-N-(2,2-dimethyloxan-4-yl)-4-methoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-(2,2-dimethyloxan-4-yl)-4-methoxybenzamide
PubChem CID115563924
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name3-bromo-N-(2,2-dimethyloxan-4-yl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC2CCOC(C)(C)C2)cc1Br
InChIInChI=1S/C15H20BrNO3/c1-15(2)9-11(6-7-20-15)17-14(18)10-4-5-13(19-3)12(16)8-10/h4-5,8,11H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyHKXXKTOGEJFNPL-UHFFFAOYSA-N
XLogP3.15
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-(3-hydroxy-2,2-dimethylcyclobutyl)-4-methoxybenzamide
CID 114629941
3-bromo-4-methoxy-N-(1-oxothian-4-yl)benzamide
CID 113429210
3-bromo-4-methoxy-N-(6-oxopiperidin-3-yl)benzamide
CID 62492298
3-[(3-bromo-4-methoxybenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63044376
3-bromo-4-methoxy-N-(2-methylcyclopropyl)benzamide
CID 55210410
N-(2,2-dimethyloxan-4-yl)-4-(ethylamino)benzamide
CID 83039025
N-(2,2-dimethyloxan-4-yl)-3-hydroxy-4-nitrobenzamide
CID 103846992
N-(2-aminocyclopropyl)-3-bromo-4-methoxybenzamide
CID 61033826
3-bromo-N-[2-(cyclopropylamino)ethyl]-4-methoxybenzamide
CID 62662939
3-(chloromethyl)-N-(2,2-dimethyloxan-4-yl)benzamide
CID 83033483
3-bromo-N-(3-ethyl-2-methylcyclopentyl)-4-methoxybenzamide
CID 64923164
3-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4-methoxybenzamide
CID 8819799

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2,2-dimethyloxan-4-yl)-4-methoxybenzamide?
The IUPAC name of 3-bromo-N-(2,2-dimethyloxan-4-yl)-4-methoxybenzamide (CID 115563924) is 3-bromo-N-(2,2-dimethyloxan-4-yl)-4-methoxybenzamide.
What is the SMILES notation for 3-bromo-N-(2,2-dimethyloxan-4-yl)-4-methoxybenzamide?
The canonical SMILES for 3-bromo-N-(2,2-dimethyloxan-4-yl)-4-methoxybenzamide is COc1ccc(C(=O)NC2CCOC(C)(C)C2)cc1Br.
What is the InChIKey of 3-bromo-N-(2,2-dimethyloxan-4-yl)-4-methoxybenzamide?
The InChIKey is HKXXKTOGEJFNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-15(2)9-11(6-7-20-15)17-14(18)10-4-5-13(19-3)12(16)8-10/h4-5,8,11H,6-7,9H2,1-3H3,(H,17,18).
What are the key properties of 3-bromo-N-(2,2-dimethyloxan-4-yl)-4-methoxybenzamide?
3-bromo-N-(2,2-dimethyloxan-4-yl)-4-methoxybenzamide has a molecular weight of 342.23 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2,2-dimethyloxan-4-yl)-4-methoxybenzamide is sourced from PubChem (CID 115563924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).