N-[(5-iodo-2-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C17H15IN2O4 — CID 10296857

IUPACN-[(5-iodo-2-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1ccc(I)cc1NC(=O)NC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H15IN2O4/c1-10-2-4-12(18)9-13(10)19-17(22)20-16(21)11-3-5-14-15(8-11)24-7-6-23-14/h2-5,8-9H,6-7H2,1H3,(H2,19,20,21,22)
InChIKeyYEBTXYKCOIBIPO-UHFFFAOYSA-N
MW438.22 g/mol
LogP3.33
Rot. Bonds2

About N-[(5-iodo-2-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[(5-iodo-2-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 10296857) has the molecular formula C17H15IN2O4 and a molecular weight of 438.22 g/mol. Its IUPAC name is N-[(5-iodo-2-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(5-iodo-2-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID10296857
Molecular FormulaC17H15IN2O4
Molecular Weight438.22 g/mol
Exact Mass438.01
IUPAC NameN-[(5-iodo-2-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1ccc(I)cc1NC(=O)NC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H15IN2O4/c1-10-2-4-12(18)9-13(10)19-17(22)20-16(21)11-3-5-14-15(8-11)24-7-6-23-14/h2-5,8-9H,6-7H2,1H3,(H2,19,20,21,22)
InChIKeyYEBTXYKCOIBIPO-UHFFFAOYSA-N
XLogP3.33
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.22
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-iodo-4-methylphenyl)carbamoyl]-1,3-benzodioxole-5-carboxamide
CID 10273895
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-iodo-2-methylphenyl)carbamoyl]formamide
CID 87844318
N-[4-iodo-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2977921
N-(5-carbamoyl-2-methylphenyl)-1,3-benzodioxole-5-carboxamide
CID 23992808
N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 28671045
N-[(2,4,6-trimethylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17099450
4-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)-3-methylbenzoic acid
CID 28687679
N'-(3-fluoro-4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 51275429
N-(2-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17396941
N-(2-acetamido-4,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 47093191
N-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 5346241
1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-methylphenyl)benzene-1,4-dicarboxamide
CID 109049332

Frequently Asked Questions

What is the IUPAC name of N-[(5-iodo-2-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(5-iodo-2-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 10296857) is N-[(5-iodo-2-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(5-iodo-2-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(5-iodo-2-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1ccc(I)cc1NC(=O)NC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(5-iodo-2-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is YEBTXYKCOIBIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15IN2O4/c1-10-2-4-12(18)9-13(10)19-17(22)20-16(21)11-3-5-14-15(8-11)24-7-6-23-14/h2-5,8-9H,6-7H2,1H3,(H2,19,20,21,22).
What are the key properties of N-[(5-iodo-2-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(5-iodo-2-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 438.22 g/mol, XLogP of 3.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-iodo-2-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 10296857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).