N-(3-iodo-4-methylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

C18H17IN2O3 — CID 26285532

IUPACN-(3-iodo-4-methylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCc1ccc(NC(=O)CCN2C(=O)COc3ccccc32)cc1I
InChIInChI=1S/C18H17IN2O3/c1-12-6-7-13(10-14(12)19)20-17(22)8-9-21-15-4-2-3-5-16(15)24-11-18(21)23/h2-7,10H,8-9,11H2,1H3,(H,20,22)
InChIKeyZGFDLHJUUJUAJP-UHFFFAOYSA-N
MW436.25 g/mol
LogP3.35
Rot. Bonds4

About N-(3-iodo-4-methylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide

N-(3-iodo-4-methylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 26285532) has the molecular formula C18H17IN2O3 and a molecular weight of 436.25 g/mol. Its IUPAC name is N-(3-iodo-4-methylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-(3-iodo-4-methylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID26285532
Molecular FormulaC18H17IN2O3
Molecular Weight436.25 g/mol
Exact Mass436.03
IUPAC NameN-(3-iodo-4-methylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCc1ccc(NC(=O)CCN2C(=O)COc3ccccc32)cc1I
InChIInChI=1S/C18H17IN2O3/c1-12-6-7-13(10-14(12)19)20-17(22)8-9-21-15-4-2-3-5-16(15)24-11-18(21)23/h2-7,10H,8-9,11H2,1H3,(H,20,22)
InChIKeyZGFDLHJUUJUAJP-UHFFFAOYSA-N
XLogP3.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.25
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5-acetamido-2-methylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46463428
N-(2-methylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9191658
N-(2,3-dihydro-1H-inden-5-yl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9192840
N-(2-methyl-1,3-benzoxazol-5-yl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 17446472
N-(2,4-dimethylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9191692
ethyl 3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzoate
CID 9228361
N-(4-ethoxyphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9191726
3-(3-oxo-1,4-benzoxazin-4-yl)-N-(2,4,6-trimethyl-3-pyridinyl)propanamide
CID 78837203
3-(7-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)propanamide
CID 3282711
N-(6-methoxy-3-pyridinyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9210916
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9374640
N-[4-(benzimidazol-1-yl)phenyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 24513496

Frequently Asked Questions

What is the IUPAC name of N-(3-iodo-4-methylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-(3-iodo-4-methylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 26285532) is N-(3-iodo-4-methylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-(3-iodo-4-methylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-(3-iodo-4-methylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is Cc1ccc(NC(=O)CCN2C(=O)COc3ccccc32)cc1I.
What is the InChIKey of N-(3-iodo-4-methylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is ZGFDLHJUUJUAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17IN2O3/c1-12-6-7-13(10-14(12)19)20-17(22)8-9-21-15-4-2-3-5-16(15)24-11-18(21)23/h2-7,10H,8-9,11H2,1H3,(H,20,22).
What are the key properties of N-(3-iodo-4-methylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-(3-iodo-4-methylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 436.25 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-iodo-4-methylphenyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 26285532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).