N-(2,2-diethyloxan-4-yl)-3-hydroxy-4-iodobenzamide

C16H22INO3 — CID 104629914

IUPACN-(2,2-diethyloxan-4-yl)-3-hydroxy-4-iodobenzamide
SMILESCCC1(CC)CC(NC(=O)c2ccc(I)c(O)c2)CCO1
InChIInChI=1S/C16H22INO3/c1-3-16(4-2)10-12(7-8-21-16)18-15(20)11-5-6-13(17)14(19)9-11/h5-6,9,12,19H,3-4,7-8,10H2,1-2H3,(H,18,20)
InChIKeyWKQLXZKLNIQNFY-UHFFFAOYSA-N
MW403.26 g/mol
LogP3.46
Rot. Bonds4

About N-(2,2-diethyloxan-4-yl)-3-hydroxy-4-iodobenzamide

N-(2,2-diethyloxan-4-yl)-3-hydroxy-4-iodobenzamide (PubChem CID 104629914) has the molecular formula C16H22INO3 and a molecular weight of 403.26 g/mol. Its IUPAC name is N-(2,2-diethyloxan-4-yl)-3-hydroxy-4-iodobenzamide.

Molecular Properties

Compound NameN-(2,2-diethyloxan-4-yl)-3-hydroxy-4-iodobenzamide
PubChem CID104629914
Molecular FormulaC16H22INO3
Molecular Weight403.26 g/mol
Exact Mass403.06
IUPAC NameN-(2,2-diethyloxan-4-yl)-3-hydroxy-4-iodobenzamide
SMILESCCC1(CC)CC(NC(=O)c2ccc(I)c(O)c2)CCO1
InChIInChI=1S/C16H22INO3/c1-3-16(4-2)10-12(7-8-21-16)18-15(20)11-5-6-13(17)14(19)9-11/h5-6,9,12,19H,3-4,7-8,10H2,1-2H3,(H,18,20)
InChIKeyWKQLXZKLNIQNFY-UHFFFAOYSA-N
XLogP3.46
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.26
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(2,2-diethyloxan-4-yl)benzamide
CID 82760145
4-amino-3-chloro-N-(2,2-diethyloxan-4-yl)benzamide
CID 83034731
4-bromo-N-(2,2-diethyloxan-4-yl)-3-fluorobenzamide
CID 82765218
2-(aminomethyl)-N-(2,2-diethyloxan-4-yl)pyridine-4-carboxamide
CID 83036644
3-amino-5-bromo-N-(2,2-diethyloxan-4-yl)benzamide
CID 83034725
3-hydroxy-4-iodo-N-(4-methylcyclohexyl)benzamide
CID 113434643
5-[(2,2-diethyloxan-4-yl)carbamoyl]thiophene-2-carboxylic acid
CID 83035065
N-(2,2-diethyloxan-4-yl)-2-fluoro-5-sulfanylbenzamide
CID 107033933
4-amino-N-(2,2-diethyloxan-4-yl)pyridine-2-carboxamide
CID 83040050
N-(2,2-dimethyloxan-4-yl)-3-hydroxy-4-nitrobenzamide
CID 103846992
N-(2,2-diethyloxan-4-yl)-6-oxo-1H-pyridazine-3-carboxamide
CID 103868621
5-cyano-N-(2,2-diethyloxan-4-yl)pyridine-2-carboxamide
CID 82765330

Frequently Asked Questions

What is the IUPAC name of N-(2,2-diethyloxan-4-yl)-3-hydroxy-4-iodobenzamide?
The IUPAC name of N-(2,2-diethyloxan-4-yl)-3-hydroxy-4-iodobenzamide (CID 104629914) is N-(2,2-diethyloxan-4-yl)-3-hydroxy-4-iodobenzamide.
What is the SMILES notation for N-(2,2-diethyloxan-4-yl)-3-hydroxy-4-iodobenzamide?
The canonical SMILES for N-(2,2-diethyloxan-4-yl)-3-hydroxy-4-iodobenzamide is CCC1(CC)CC(NC(=O)c2ccc(I)c(O)c2)CCO1.
What is the InChIKey of N-(2,2-diethyloxan-4-yl)-3-hydroxy-4-iodobenzamide?
The InChIKey is WKQLXZKLNIQNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22INO3/c1-3-16(4-2)10-12(7-8-21-16)18-15(20)11-5-6-13(17)14(19)9-11/h5-6,9,12,19H,3-4,7-8,10H2,1-2H3,(H,18,20).
What are the key properties of N-(2,2-diethyloxan-4-yl)-3-hydroxy-4-iodobenzamide?
N-(2,2-diethyloxan-4-yl)-3-hydroxy-4-iodobenzamide has a molecular weight of 403.26 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diethyloxan-4-yl)-3-hydroxy-4-iodobenzamide is sourced from PubChem (CID 104629914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).