N-(3-iodo-4-methylphenyl)oxane-4-carboxamide

C13H16INO2 — CID 31969171

IUPACN-(3-iodo-4-methylphenyl)oxane-4-carboxamide
SMILESCc1ccc(NC(=O)C2CCOCC2)cc1I
InChIInChI=1S/C13H16INO2/c1-9-2-3-11(8-12(9)14)15-13(16)10-4-6-17-7-5-10/h2-3,8,10H,4-7H2,1H3,(H,15,16)
InChIKeyCXZLCGCPPJVEAH-UHFFFAOYSA-N
MW345.18 g/mol
LogP2.96
Rot. Bonds2

About N-(3-iodo-4-methylphenyl)oxane-4-carboxamide

N-(3-iodo-4-methylphenyl)oxane-4-carboxamide (PubChem CID 31969171) has the molecular formula C13H16INO2 and a molecular weight of 345.18 g/mol. Its IUPAC name is N-(3-iodo-4-methylphenyl)oxane-4-carboxamide.

Molecular Properties

Compound NameN-(3-iodo-4-methylphenyl)oxane-4-carboxamide
PubChem CID31969171
Molecular FormulaC13H16INO2
Molecular Weight345.18 g/mol
Exact Mass345.02
IUPAC NameN-(3-iodo-4-methylphenyl)oxane-4-carboxamide
SMILESCc1ccc(NC(=O)C2CCOCC2)cc1I
InChIInChI=1S/C13H16INO2/c1-9-2-3-11(8-12(9)14)15-13(16)10-4-6-17-7-5-10/h2-3,8,10H,4-7H2,1H3,(H,15,16)
InChIKeyCXZLCGCPPJVEAH-UHFFFAOYSA-N
XLogP2.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.18
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(3-iodo-4-methylphenyl)-2-(oxan-4-yl)acetamide
CID 120783594
N-[4-(cyclopropanecarbonylamino)phenyl]oxane-4-carboxamide
CID 30179617
N-[3-(diethylsulfamoyl)-4-methylphenyl]oxane-4-carboxamide
CID 31973095
2-methyl-4-(oxane-4-carbonylamino)benzenesulfonyl chloride
CID 62906863
N-(3,4-difluorophenyl)oxane-4-carboxamide
CID 31963323
N-[4-(2,6-dimethylanilino)phenyl]oxane-4-carboxamide
CID 112986425
4-amino-N-(3-iodo-4-methylphenyl)oxolane-3-carboxamide
CID 66239031
N-(2-methyl-1H-indol-5-yl)oxane-4-carboxamide
CID 97185524
N-(3-iodo-4-methylphenyl)pyrrolidine-2-carboxamide
CID 43233890
N-(3-bromo-4-fluorophenyl)oxane-4-carboxamide
CID 115661522
N-(3-chloro-4-methoxyphenyl)oxane-4-carboxamide
CID 31963649
N-(1,2,3,4-tetrahydroisoquinolin-7-yl)oxane-4-carboxamide
CID 63901725

Frequently Asked Questions

What is the IUPAC name of N-(3-iodo-4-methylphenyl)oxane-4-carboxamide?
The IUPAC name of N-(3-iodo-4-methylphenyl)oxane-4-carboxamide (CID 31969171) is N-(3-iodo-4-methylphenyl)oxane-4-carboxamide.
What is the SMILES notation for N-(3-iodo-4-methylphenyl)oxane-4-carboxamide?
The canonical SMILES for N-(3-iodo-4-methylphenyl)oxane-4-carboxamide is Cc1ccc(NC(=O)C2CCOCC2)cc1I.
What is the InChIKey of N-(3-iodo-4-methylphenyl)oxane-4-carboxamide?
The InChIKey is CXZLCGCPPJVEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO2/c1-9-2-3-11(8-12(9)14)15-13(16)10-4-6-17-7-5-10/h2-3,8,10H,4-7H2,1H3,(H,15,16).
What are the key properties of N-(3-iodo-4-methylphenyl)oxane-4-carboxamide?
N-(3-iodo-4-methylphenyl)oxane-4-carboxamide has a molecular weight of 345.18 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-iodo-4-methylphenyl)oxane-4-carboxamide is sourced from PubChem (CID 31969171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).