N-(4-bromo-3,5-dimethylphenyl)oxane-3-carboxamide

C14H18BrNO2 — CID 106491147

IUPACN-(4-bromo-3,5-dimethylphenyl)oxane-3-carboxamide
SMILESCc1cc(NC(=O)C2CCCOC2)cc(C)c1Br
InChIInChI=1S/C14H18BrNO2/c1-9-6-12(7-10(2)13(9)15)16-14(17)11-4-3-5-18-8-11/h6-7,11H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyKSCAEWGBXYHNFV-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.43
Rot. Bonds2

About N-(4-bromo-3,5-dimethylphenyl)oxane-3-carboxamide

N-(4-bromo-3,5-dimethylphenyl)oxane-3-carboxamide (PubChem CID 106491147) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is N-(4-bromo-3,5-dimethylphenyl)oxane-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3,5-dimethylphenyl)oxane-3-carboxamide
PubChem CID106491147
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC NameN-(4-bromo-3,5-dimethylphenyl)oxane-3-carboxamide
SMILESCc1cc(NC(=O)C2CCCOC2)cc(C)c1Br
InChIInChI=1S/C14H18BrNO2/c1-9-6-12(7-10(2)13(9)15)16-14(17)11-4-3-5-18-8-11/h6-7,11H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyKSCAEWGBXYHNFV-UHFFFAOYSA-N
XLogP3.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3,5-dimethylphenyl)oxolane-3-carboxamide
CID 47443287
5-(oxane-3-carbonylamino)benzene-1,3-dicarboxylic acid
CID 62760125
N-(2-amino-4-bromo-6-methylphenyl)oxane-3-carboxamide
CID 63010459
N-(3-methyl-4-sulfamoylphenyl)oxane-3-carboxamide
CID 63015081
N-(6-bromonaphthalen-2-yl)oxane-3-carboxamide
CID 81004002
(2R)-N-(4-bromo-3,5-dimethylphenyl)oxolane-2-carboxamide
CID 103582033
3-[(4-bromo-3,5-dimethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 107577238
N-(4-hydroxy-2,5-dimethylphenyl)oxane-3-carboxamide
CID 106834575
(3S)-N-[3-methyl-5-(4-propan-2-ylpiperazin-1-yl)phenyl]oxane-3-carboxamide
CID 124622464
N-(3-aminophenyl)oxane-3-carboxamide
CID 63011823
3-[2-methyl-5-(oxane-3-carbonylamino)phenyl]prop-2-enoic acid
CID 77011669
3,5-dimethyl-4-(oxane-3-carbonylamino)benzenesulfonyl chloride
CID 63011502

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3,5-dimethylphenyl)oxane-3-carboxamide?
The IUPAC name of N-(4-bromo-3,5-dimethylphenyl)oxane-3-carboxamide (CID 106491147) is N-(4-bromo-3,5-dimethylphenyl)oxane-3-carboxamide.
What is the SMILES notation for N-(4-bromo-3,5-dimethylphenyl)oxane-3-carboxamide?
The canonical SMILES for N-(4-bromo-3,5-dimethylphenyl)oxane-3-carboxamide is Cc1cc(NC(=O)C2CCCOC2)cc(C)c1Br.
What is the InChIKey of N-(4-bromo-3,5-dimethylphenyl)oxane-3-carboxamide?
The InChIKey is KSCAEWGBXYHNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-9-6-12(7-10(2)13(9)15)16-14(17)11-4-3-5-18-8-11/h6-7,11H,3-5,8H2,1-2H3,(H,16,17).
What are the key properties of N-(4-bromo-3,5-dimethylphenyl)oxane-3-carboxamide?
N-(4-bromo-3,5-dimethylphenyl)oxane-3-carboxamide has a molecular weight of 312.21 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3,5-dimethylphenyl)oxane-3-carboxamide is sourced from PubChem (CID 106491147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).