N'-(2-bromo-4-methylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)oxamide

C18H17BrN2O4 — CID 108532544

IUPACN'-(2-bromo-4-methylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)NCC2COc3ccccc3O2)c(Br)c1
InChIInChI=1S/C18H17BrN2O4/c1-11-6-7-14(13(19)8-11)21-18(23)17(22)20-9-12-10-24-15-4-2-3-5-16(15)25-12/h2-8,12H,9-10H2,1H3,(H,20,22)(H,21,23)
InChIKeyLKOHBPZOGRLURS-UHFFFAOYSA-N
MW405.25 g/mol
LogP2.65
Rot. Bonds3

About N'-(2-bromo-4-methylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)oxamide

N'-(2-bromo-4-methylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)oxamide (PubChem CID 108532544) has the molecular formula C18H17BrN2O4 and a molecular weight of 405.25 g/mol. Its IUPAC name is N'-(2-bromo-4-methylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-(2-bromo-4-methylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)oxamide
PubChem CID108532544
Molecular FormulaC18H17BrN2O4
Molecular Weight405.25 g/mol
Exact Mass404.04
IUPAC NameN'-(2-bromo-4-methylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)NCC2COc3ccccc3O2)c(Br)c1
InChIInChI=1S/C18H17BrN2O4/c1-11-6-7-14(13(19)8-11)21-18(23)17(22)20-9-12-10-24-15-4-2-3-5-16(15)25-12/h2-8,12H,9-10H2,1H3,(H,20,22)(H,21,23)
InChIKeyLKOHBPZOGRLURS-UHFFFAOYSA-N
XLogP2.65
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N'-(2-bromo-4-methylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)oxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-bromo-4-methylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 38450543
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxamide
CID 7241999
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-propan-2-yloxamide
CID 34566020
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbenzamide
CID 7758589
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-(1H-pyrazol-5-yl)oxamide
CID 52897961
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,5-dimethylbenzamide
CID 7758543
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-(1,3,5-trimethylpyrazol-4-yl)oxamide
CID 51971488
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-pyridin-2-yloxamide
CID 7097724
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-prop-2-enyloxamide
CID 108526464
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,5-dimethylphenoxy)acetamide
CID 8872816
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-methylphenyl)propanamide
CID 51276920
N'-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)oxamide
CID 108502535

Frequently Asked Questions

What is the IUPAC name of N'-(2-bromo-4-methylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)oxamide?
The IUPAC name of N'-(2-bromo-4-methylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)oxamide (CID 108532544) is N'-(2-bromo-4-methylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)oxamide.
What is the SMILES notation for N'-(2-bromo-4-methylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)oxamide?
The canonical SMILES for N'-(2-bromo-4-methylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)oxamide is Cc1ccc(NC(=O)C(=O)NCC2COc3ccccc3O2)c(Br)c1.
What is the InChIKey of N'-(2-bromo-4-methylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)oxamide?
The InChIKey is LKOHBPZOGRLURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O4/c1-11-6-7-14(13(19)8-11)21-18(23)17(22)20-9-12-10-24-15-4-2-3-5-16(15)25-12/h2-8,12H,9-10H2,1H3,(H,20,22)(H,21,23).
What are the key properties of N'-(2-bromo-4-methylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)oxamide?
N'-(2-bromo-4-methylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)oxamide has a molecular weight of 405.25 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-bromo-4-methylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)oxamide is sourced from PubChem (CID 108532544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).