N'-(4-bromo-3-methylphenyl)-N-(oxolan-2-ylmethyl)oxamide

C14H17BrN2O3 — CID 2927292

IUPACN'-(4-bromo-3-methylphenyl)-N-(oxolan-2-ylmethyl)oxamide
SMILESCc1cc(NC(=O)C(=O)NCC2CCCO2)ccc1Br
InChIInChI=1S/C14H17BrN2O3/c1-9-7-10(4-5-12(9)15)17-14(19)13(18)16-8-11-3-2-6-20-11/h4-5,7,11H,2-3,6,8H2,1H3,(H,16,18)(H,17,19)
InChIKeyGQDYAAXPBLDVQY-UHFFFAOYSA-N
MW341.21 g/mol
LogP1.99
Rot. Bonds3

About N'-(4-bromo-3-methylphenyl)-N-(oxolan-2-ylmethyl)oxamide

N'-(4-bromo-3-methylphenyl)-N-(oxolan-2-ylmethyl)oxamide (PubChem CID 2927292) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is N'-(4-bromo-3-methylphenyl)-N-(oxolan-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-(4-bromo-3-methylphenyl)-N-(oxolan-2-ylmethyl)oxamide
PubChem CID2927292
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC NameN'-(4-bromo-3-methylphenyl)-N-(oxolan-2-ylmethyl)oxamide
SMILESCc1cc(NC(=O)C(=O)NCC2CCCO2)ccc1Br
InChIInChI=1S/C14H17BrN2O3/c1-9-7-10(4-5-12(9)15)17-14(19)13(18)16-8-11-3-2-6-20-11/h4-5,7,11H,2-3,6,8H2,1H3,(H,16,18)(H,17,19)
InChIKeyGQDYAAXPBLDVQY-UHFFFAOYSA-N
XLogP1.99
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-(3-methylphenyl)-N-(oxolan-2-ylmethyl)oxamide
CID 551256
N'-(4-ethylphenyl)-N-(oxolan-2-ylmethyl)oxamide
CID 2883455
N-(3,4-dimethylphenyl)-N'-(tetrahydrofuran-2-ylmethyl)ethanediamide
CID 3136544
N'-(4-methylphenyl)-N-(oxolan-2-ylmethyl)oxamide
CID 2883500
N'-(3,5-dimethylphenyl)-N-(oxolan-2-ylmethyl)oxamide
CID 2889264
N-(4-bromo-3-methylphenyl)tetrahydro-2-furancarboxamide
CID 2948620
N-(4-bromo-3-methylphenyl)-2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 4879603
2-[(4-bromophenyl)carbamoylamino]-2-cyclopentyl-N-(oxolan-2-ylmethyl)acetamide
CID 162658091
N-(4-Bromo-3-methyl-phenyl)-3-(dimethyl-morpholin-4-yl)-propionamide
CID 2902728
N'-(4-bromo-3-methylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]oxamide
CID 2174277
Cambridge id 5617258
CID 2855902
2-(4-Bromo-2-methylanilino)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 4781200

Frequently Asked Questions

What is the IUPAC name of N'-(4-bromo-3-methylphenyl)-N-(oxolan-2-ylmethyl)oxamide?
The IUPAC name of N'-(4-bromo-3-methylphenyl)-N-(oxolan-2-ylmethyl)oxamide (CID 2927292) is N'-(4-bromo-3-methylphenyl)-N-(oxolan-2-ylmethyl)oxamide.
What is the SMILES notation for N'-(4-bromo-3-methylphenyl)-N-(oxolan-2-ylmethyl)oxamide?
The canonical SMILES for N'-(4-bromo-3-methylphenyl)-N-(oxolan-2-ylmethyl)oxamide is Cc1cc(NC(=O)C(=O)NCC2CCCO2)ccc1Br.
What is the InChIKey of N'-(4-bromo-3-methylphenyl)-N-(oxolan-2-ylmethyl)oxamide?
The InChIKey is GQDYAAXPBLDVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-9-7-10(4-5-12(9)15)17-14(19)13(18)16-8-11-3-2-6-20-11/h4-5,7,11H,2-3,6,8H2,1H3,(H,16,18)(H,17,19).
What are the key properties of N'-(4-bromo-3-methylphenyl)-N-(oxolan-2-ylmethyl)oxamide?
N'-(4-bromo-3-methylphenyl)-N-(oxolan-2-ylmethyl)oxamide has a molecular weight of 341.21 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-bromo-3-methylphenyl)-N-(oxolan-2-ylmethyl)oxamide is sourced from PubChem (CID 2927292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).