N-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]-2-oxopropanamide

C14H18BrNO3 — CID 115176120

IUPACN-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]-2-oxopropanamide
SMILESCOc1ccc(C(C)(C)CNC(=O)C(C)=O)cc1Br
InChIInChI=1S/C14H18BrNO3/c1-9(17)13(18)16-8-14(2,3)10-5-6-12(19-4)11(15)7-10/h5-7H,8H2,1-4H3,(H,16,18)
InChIKeyFHBCXRGADOGFSX-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.44
Rot. Bonds5

About N-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]-2-oxopropanamide

N-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]-2-oxopropanamide (PubChem CID 115176120) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is N-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]-2-oxopropanamide.

Molecular Properties

Compound NameN-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]-2-oxopropanamide
PubChem CID115176120
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC NameN-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]-2-oxopropanamide
SMILESCOc1ccc(C(C)(C)CNC(=O)C(C)=O)cc1Br
InChIInChI=1S/C14H18BrNO3/c1-9(17)13(18)16-8-14(2,3)10-5-6-12(19-4)11(15)7-10/h5-7H,8H2,1-4H3,(H,16,18)
InChIKeyFHBCXRGADOGFSX-UHFFFAOYSA-N
XLogP2.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]-2-hydroxyacetamide
CID 115140275
N-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]-2-(methylamino)acetamide
CID 115152172
N-[2-(5-fluoro-2-methoxyphenyl)-2-methylpropyl]-2-oxopropanamide
CID 115176113
N-[2-(3,4-difluorophenyl)-2-methylpropyl]-2-oxopropanamide
CID 115176125
3-[[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231335
3-N-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]propane-1,2,3-triamine
CID 115120194
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]urea
CID 113213805
N-(2-methyl-2-pyridin-4-ylpropyl)-2-oxopropanamide
CID 115176145
2-amino-2-(3-bromo-4-methoxyphenyl)propanoic acid;hydrochloride
CID 82135336
methyl 2-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-oxoacetate
CID 115142674
N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-phenoxyacetamide
CID 110442244
2-amino-N-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]benzamide
CID 119945325

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]-2-oxopropanamide?
The IUPAC name of N-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]-2-oxopropanamide (CID 115176120) is N-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]-2-oxopropanamide.
What is the SMILES notation for N-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]-2-oxopropanamide?
The canonical SMILES for N-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]-2-oxopropanamide is COc1ccc(C(C)(C)CNC(=O)C(C)=O)cc1Br.
What is the InChIKey of N-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]-2-oxopropanamide?
The InChIKey is FHBCXRGADOGFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-9(17)13(18)16-8-14(2,3)10-5-6-12(19-4)11(15)7-10/h5-7H,8H2,1-4H3,(H,16,18).
What are the key properties of N-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]-2-oxopropanamide?
N-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]-2-oxopropanamide has a molecular weight of 328.21 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]-2-oxopropanamide is sourced from PubChem (CID 115176120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).