2-(azetidin-3-ylidene)-N-(4-iodo-2-methylphenyl)propanamide

C13H15IN2O — CID 116675540

IUPAC2-(azetidin-3-ylidene)-N-(4-iodo-2-methylphenyl)propanamide
SMILESCC(C(=O)Nc1ccc(I)cc1C)=C1CNC1
InChIInChI=1S/C13H15IN2O/c1-8-5-11(14)3-4-12(8)16-13(17)9(2)10-6-15-7-10/h3-5,15H,6-7H2,1-2H3,(H,16,17)
InChIKeyJVQJHEHHSPEXQR-UHFFFAOYSA-N
MW342.18 g/mol
LogP2.46
Rot. Bonds2

About 2-(azetidin-3-ylidene)-N-(4-iodo-2-methylphenyl)propanamide

2-(azetidin-3-ylidene)-N-(4-iodo-2-methylphenyl)propanamide (PubChem CID 116675540) has the molecular formula C13H15IN2O and a molecular weight of 342.18 g/mol. Its IUPAC name is 2-(azetidin-3-ylidene)-N-(4-iodo-2-methylphenyl)propanamide.

Molecular Properties

Compound Name2-(azetidin-3-ylidene)-N-(4-iodo-2-methylphenyl)propanamide
PubChem CID116675540
Molecular FormulaC13H15IN2O
Molecular Weight342.18 g/mol
Exact Mass342.02
IUPAC Name2-(azetidin-3-ylidene)-N-(4-iodo-2-methylphenyl)propanamide
SMILESCC(C(=O)Nc1ccc(I)cc1C)=C1CNC1
InChIInChI=1S/C13H15IN2O/c1-8-5-11(14)3-4-12(8)16-13(17)9(2)10-6-15-7-10/h3-5,15H,6-7H2,1-2H3,(H,16,17)
InChIKeyJVQJHEHHSPEXQR-UHFFFAOYSA-N
XLogP2.46
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N'-(4-iodo-2-methylphenyl)-N-methyloxamide
CID 47224837
N-(5-acetamido-2-methylphenyl)-2-(azetidin-3-ylidene)propanamide
CID 116675089
2-(azetidin-3-ylidene)-N-[2-methyl-4-(1,3,4-oxadiazol-2-yl)phenyl]propanamide
CID 116675868
N-(2,4-dimethylphenyl)acetamide;N-(4-iodo-2-methylphenyl)acetamide
CID 90975910
N-(2-acetamidoethyl)-N'-(4-iodo-2-methylphenyl)oxamide
CID 47226232
2-(azetidin-3-ylidene)-N-(4-bromo-2-ethylphenyl)propanamide
CID 116678554
N-(4-iodo-2-methylphenyl)-3-oxobutanamide
CID 61250967
1-(4-iodo-2-methylphenyl)-3-methylurea
CID 47127604
N'-(2-chlorophenyl)-N-(4-iodo-2-methylphenyl)oxamide
CID 108500263
N-(2-hydroxyethyl)-N'-(4-iodo-2-methylphenyl)oxamide
CID 108516391
N-cyclohexyl-N'-(4-iodo-2-methylphenyl)oxamide
CID 47224422
N'-(2-amino-5-methylphenyl)-N-(4-iodo-2-methylphenyl)oxamide
CID 108516453

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-ylidene)-N-(4-iodo-2-methylphenyl)propanamide?
The IUPAC name of 2-(azetidin-3-ylidene)-N-(4-iodo-2-methylphenyl)propanamide (CID 116675540) is 2-(azetidin-3-ylidene)-N-(4-iodo-2-methylphenyl)propanamide.
What is the SMILES notation for 2-(azetidin-3-ylidene)-N-(4-iodo-2-methylphenyl)propanamide?
The canonical SMILES for 2-(azetidin-3-ylidene)-N-(4-iodo-2-methylphenyl)propanamide is CC(C(=O)Nc1ccc(I)cc1C)=C1CNC1.
What is the InChIKey of 2-(azetidin-3-ylidene)-N-(4-iodo-2-methylphenyl)propanamide?
The InChIKey is JVQJHEHHSPEXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2O/c1-8-5-11(14)3-4-12(8)16-13(17)9(2)10-6-15-7-10/h3-5,15H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 2-(azetidin-3-ylidene)-N-(4-iodo-2-methylphenyl)propanamide?
2-(azetidin-3-ylidene)-N-(4-iodo-2-methylphenyl)propanamide has a molecular weight of 342.18 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylidene)-N-(4-iodo-2-methylphenyl)propanamide is sourced from PubChem (CID 116675540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).