N-(4-bromo-3-methylphenyl)-N'-butan-2-yloxamide

C13H17BrN2O2 — CID 2926820

IUPACN-(4-bromo-3-methylphenyl)-N'-butan-2-yloxamide
SMILESCCC(C)NC(=O)C(=O)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C13H17BrN2O2/c1-4-9(3)15-12(17)13(18)16-10-5-6-11(14)8(2)7-10/h5-7,9H,4H2,1-3H3,(H,15,17)(H,16,18)
InChIKeyOHUFKVSGLRPJQU-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.61
Rot. Bonds3

About N-(4-bromo-3-methylphenyl)-N'-butan-2-yloxamide

N-(4-bromo-3-methylphenyl)-N'-butan-2-yloxamide (PubChem CID 2926820) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-N'-butan-2-yloxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-N'-butan-2-yloxamide
PubChem CID2926820
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC NameN-(4-bromo-3-methylphenyl)-N'-butan-2-yloxamide
SMILESCCC(C)NC(=O)C(=O)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C13H17BrN2O2/c1-4-9(3)15-12(17)13(18)16-10-5-6-11(14)8(2)7-10/h5-7,9H,4H2,1-3H3,(H,15,17)(H,16,18)
InChIKeyOHUFKVSGLRPJQU-UHFFFAOYSA-N
XLogP2.61
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-butan-2-yl-N-(3,4-dimethylphenyl)oxamide
CID 3102423
N'-benzhydryl-N-(4-bromo-3-methylphenyl)oxamide
CID 108508123
N'-(4-bromo-3-methylphenyl)-N-(4-ethoxyphenyl)oxamide
CID 108514525
N-(4-bromo-3-methylphenyl)-3-(ethylamino)butanamide
CID 62838768
2-[(4-bromo-3-methylphenyl)carbamoylamino]butanoic acid
CID 61182819
N'-[(2S)-butan-2-yl]-N-(4-ethylphenyl)oxamide
CID 41312150
N-(4-bromo-3-methylphenyl)-N'-(2,6-dimethylphenyl)oxamide
CID 108532418
2-bromo-N-(4-bromo-3-methylphenyl)propanamide
CID 12708491
N-(4-bromo-3-methylphenyl)-2-hydroxypropanamide
CID 82132450
N-(4-bromo-3-methylphenyl)-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111112986
N'-butan-2-yl-N-(4-carbamoylphenyl)oxamide
CID 45001357
(2S)-N-(4-bromo-3-methylphenyl)-2-[(R)-ethylsulfinyl]propanamide
CID 97237997

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-N'-butan-2-yloxamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-N'-butan-2-yloxamide (CID 2926820) is N-(4-bromo-3-methylphenyl)-N'-butan-2-yloxamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-N'-butan-2-yloxamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-N'-butan-2-yloxamide is CCC(C)NC(=O)C(=O)Nc1ccc(Br)c(C)c1.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-N'-butan-2-yloxamide?
The InChIKey is OHUFKVSGLRPJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-4-9(3)15-12(17)13(18)16-10-5-6-11(14)8(2)7-10/h5-7,9H,4H2,1-3H3,(H,15,17)(H,16,18).
What are the key properties of N-(4-bromo-3-methylphenyl)-N'-butan-2-yloxamide?
N-(4-bromo-3-methylphenyl)-N'-butan-2-yloxamide has a molecular weight of 313.19 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-N'-butan-2-yloxamide is sourced from PubChem (CID 2926820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).