N-(1,3-benzodioxol-5-yl)-N'-(4-iodo-2-methylphenyl)oxamide

C16H13IN2O4 — CID 108516432

IUPACN-(1,3-benzodioxol-5-yl)-N'-(4-iodo-2-methylphenyl)oxamide
SMILESCc1cc(I)ccc1NC(=O)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H13IN2O4/c1-9-6-10(17)2-4-12(9)19-16(21)15(20)18-11-3-5-13-14(7-11)23-8-22-13/h2-7H,8H2,1H3,(H,18,20)(H,19,21)
InChIKeyDUSLOGREFNHOMX-UHFFFAOYSA-N
MW424.19 g/mol
LogP2.91
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)-N'-(4-iodo-2-methylphenyl)oxamide

N-(1,3-benzodioxol-5-yl)-N'-(4-iodo-2-methylphenyl)oxamide (PubChem CID 108516432) has the molecular formula C16H13IN2O4 and a molecular weight of 424.19 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-N'-(4-iodo-2-methylphenyl)oxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-N'-(4-iodo-2-methylphenyl)oxamide
PubChem CID108516432
Molecular FormulaC16H13IN2O4
Molecular Weight424.19 g/mol
Exact Mass423.99
IUPAC NameN-(1,3-benzodioxol-5-yl)-N'-(4-iodo-2-methylphenyl)oxamide
SMILESCc1cc(I)ccc1NC(=O)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H13IN2O4/c1-9-6-10(17)2-4-12(9)19-16(21)15(20)18-11-3-5-13-14(7-11)23-8-22-13/h2-7H,8H2,1H3,(H,18,20)(H,19,21)
InChIKeyDUSLOGREFNHOMX-UHFFFAOYSA-N
XLogP2.91
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.19
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-yloxy)-N-(4-iodo-2-methylphenyl)acetamide
CID 7894440
N'-(4-iodo-2-methylphenyl)-N-methyloxamide
CID 47224837
1-N-(1,3-benzodioxol-5-yl)-3-N-(2,4-dimethylphenyl)benzene-1,3-dicarboxamide
CID 109057160
N-(1,3-benzodioxol-5-yl)-2-hydrazinyl-2-oxoacetamide
CID 4774594
N'-(1,3-benzodioxol-5-yl)-N-[4-(diethylamino)phenyl]oxamide
CID 108530599
N-(1,3-benzodioxol-5-yl)-N'-(2,4-dimethylphenyl)-2,2-dimethylpropanediamide
CID 108967844
N-(1,3-benzodioxol-5-ylcarbamoyl)-N-(5-iodo-2-methylphenyl)formamide
CID 22245940
N-(1,3-benzodioxol-5-yl)-N'-[4-(diethylamino)-2-methylphenyl]propanediamide
CID 108956695
N-(1,3-benzodioxol-5-yl)-2-(4-iodoanilino)acetamide
CID 4806518
N-(1,3-benzodioxol-5-yl)-N'-(3,5-dichlorophenyl)oxamide
CID 108531049
(Z)-3-(1,3-benzodioxol-5-ylamino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857985
N-(1,3-benzodioxol-5-yl)-2-bromo-5-iodobenzamide
CID 103988951

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-N'-(4-iodo-2-methylphenyl)oxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-N'-(4-iodo-2-methylphenyl)oxamide (CID 108516432) is N-(1,3-benzodioxol-5-yl)-N'-(4-iodo-2-methylphenyl)oxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-N'-(4-iodo-2-methylphenyl)oxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-N'-(4-iodo-2-methylphenyl)oxamide is Cc1cc(I)ccc1NC(=O)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-N'-(4-iodo-2-methylphenyl)oxamide?
The InChIKey is DUSLOGREFNHOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13IN2O4/c1-9-6-10(17)2-4-12(9)19-16(21)15(20)18-11-3-5-13-14(7-11)23-8-22-13/h2-7H,8H2,1H3,(H,18,20)(H,19,21).
What are the key properties of N-(1,3-benzodioxol-5-yl)-N'-(4-iodo-2-methylphenyl)oxamide?
N-(1,3-benzodioxol-5-yl)-N'-(4-iodo-2-methylphenyl)oxamide has a molecular weight of 424.19 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-N'-(4-iodo-2-methylphenyl)oxamide is sourced from PubChem (CID 108516432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).