N-(1,3-benzodioxol-5-ylcarbamoyl)-N-(5-iodo-2-methylphenyl)formamide

C16H13IN2O4 — CID 22245940

IUPACN-(1,3-benzodioxol-5-ylcarbamoyl)-N-(5-iodo-2-methylphenyl)formamide
SMILESCc1ccc(I)cc1N(C=O)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H13IN2O4/c1-10-2-3-11(17)6-13(10)19(8-20)16(21)18-12-4-5-14-15(7-12)23-9-22-14/h2-8H,9H2,1H3,(H,18,21)
InChIKeyLRFNQGQUIUPHGK-UHFFFAOYSA-N
MW424.19 g/mol
LogP3.52
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylcarbamoyl)-N-(5-iodo-2-methylphenyl)formamide

N-(1,3-benzodioxol-5-ylcarbamoyl)-N-(5-iodo-2-methylphenyl)formamide (PubChem CID 22245940) has the molecular formula C16H13IN2O4 and a molecular weight of 424.19 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylcarbamoyl)-N-(5-iodo-2-methylphenyl)formamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylcarbamoyl)-N-(5-iodo-2-methylphenyl)formamide
PubChem CID22245940
Molecular FormulaC16H13IN2O4
Molecular Weight424.19 g/mol
Exact Mass423.99
IUPAC NameN-(1,3-benzodioxol-5-ylcarbamoyl)-N-(5-iodo-2-methylphenyl)formamide
SMILESCc1ccc(I)cc1N(C=O)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H13IN2O4/c1-10-2-3-11(17)6-13(10)19(8-20)16(21)18-12-4-5-14-15(7-12)23-9-22-14/h2-8H,9H2,1H3,(H,18,21)
InChIKeyLRFNQGQUIUPHGK-UHFFFAOYSA-N
XLogP3.52
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.19
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylcarbamoyl)formamide
CID 87890859
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-N-(2-iodophenyl)formamide
CID 22647651
N-(1,3-benzodioxol-5-yl)-N'-(4-iodo-2-methylphenyl)oxamide
CID 108516432
N-(1,3-benzodioxol-5-ylcarbamoyl)-N-[2,6-di(propan-2-yl)phenyl]formamide
CID 22245855
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-iodo-2-methylphenyl)carbamoyl]formamide
CID 87844318
N-(1,3-benzodioxol-5-ylcarbamoyl)-N-[4-(trifluoromethyl)phenyl]formamide
CID 22245929
N-(1,3-benzodioxol-5-yl)-2-(4-iodoanilino)acetamide
CID 4806518
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-iodophenyl)carbamoyl]formamide
CID 87843314
1-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-dimethylurea
CID 12876416
N-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-methoxyphenyl)carbamoyl]formamide
CID 87890643
N-(1,3-benzodioxol-5-ylcarbamoyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide
CID 22245951
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-ylcarbamoyl)-N-(5-iodo-2-methylphenyl)formamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylcarbamoyl)-N-(5-iodo-2-methylphenyl)formamide (CID 22245940) is N-(1,3-benzodioxol-5-ylcarbamoyl)-N-(5-iodo-2-methylphenyl)formamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylcarbamoyl)-N-(5-iodo-2-methylphenyl)formamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylcarbamoyl)-N-(5-iodo-2-methylphenyl)formamide is Cc1ccc(I)cc1N(C=O)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylcarbamoyl)-N-(5-iodo-2-methylphenyl)formamide?
The InChIKey is LRFNQGQUIUPHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13IN2O4/c1-10-2-3-11(17)6-13(10)19(8-20)16(21)18-12-4-5-14-15(7-12)23-9-22-14/h2-8H,9H2,1H3,(H,18,21).
What are the key properties of N-(1,3-benzodioxol-5-ylcarbamoyl)-N-(5-iodo-2-methylphenyl)formamide?
N-(1,3-benzodioxol-5-ylcarbamoyl)-N-(5-iodo-2-methylphenyl)formamide has a molecular weight of 424.19 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylcarbamoyl)-N-(5-iodo-2-methylphenyl)formamide is sourced from PubChem (CID 22245940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).