2-(azetidin-3-ylidene)-N-(3-bromo-4-methoxyphenyl)propanamide

C13H15BrN2O2 — CID 116678229

IUPAC2-(azetidin-3-ylidene)-N-(3-bromo-4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)C(C)=C2CNC2)cc1Br
InChIInChI=1S/C13H15BrN2O2/c1-8(9-6-15-7-9)13(17)16-10-3-4-12(18-2)11(14)5-10/h3-5,15H,6-7H2,1-2H3,(H,16,17)
InChIKeyFLZPKVQOVTVXJJ-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.32
Rot. Bonds3

About 2-(azetidin-3-ylidene)-N-(3-bromo-4-methoxyphenyl)propanamide

2-(azetidin-3-ylidene)-N-(3-bromo-4-methoxyphenyl)propanamide (PubChem CID 116678229) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 2-(azetidin-3-ylidene)-N-(3-bromo-4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name2-(azetidin-3-ylidene)-N-(3-bromo-4-methoxyphenyl)propanamide
PubChem CID116678229
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name2-(azetidin-3-ylidene)-N-(3-bromo-4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)C(C)=C2CNC2)cc1Br
InChIInChI=1S/C13H15BrN2O2/c1-8(9-6-15-7-9)13(17)16-10-3-4-12(18-2)11(14)5-10/h3-5,15H,6-7H2,1-2H3,(H,16,17)
InChIKeyFLZPKVQOVTVXJJ-UHFFFAOYSA-N
XLogP2.32
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(azetidin-3-ylidene)-N-(3,4-dimethoxyphenyl)propanamide
CID 116674383
O-methyl 2-(3-bromo-4-methoxyanilino)-2-oxoethanethioate
CID 139546924
N-(3-bromo-4-methoxyphenyl)carbamoyl chloride
CID 115194346
N-(3-bromo-4-methoxyphenyl)-2-hydroxy-2-methylpropanamide
CID 103430147
2-(azetidin-3-ylidene)-N-(3-chloro-4-propoxyphenyl)propanamide
CID 116676040
methyl 2-(3-bromo-4-methoxyanilino)-2-oxoacetate;methyl 2-(3-bromo-4-methoxyanilino)-2-sulfanylideneacetate
CID 159616261
N-(3-bromo-4-methoxyphenyl)cyclopentanecarboxamide
CID 110776805
N-(3-bromo-4-methoxyphenyl)-1-cyanoformamide
CID 115171833
2-(azetidin-3-ylidene)-N-(4-cyano-2-methoxyphenyl)propanamide
CID 116678968
N-(3-bromo-4-methoxyphenyl)pyridine-4-carboxamide
CID 110776808
N-(3-bromo-4-methoxyphenyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102893248
N-(3-bromo-4-methoxyphenyl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106980846

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-ylidene)-N-(3-bromo-4-methoxyphenyl)propanamide?
The IUPAC name of 2-(azetidin-3-ylidene)-N-(3-bromo-4-methoxyphenyl)propanamide (CID 116678229) is 2-(azetidin-3-ylidene)-N-(3-bromo-4-methoxyphenyl)propanamide.
What is the SMILES notation for 2-(azetidin-3-ylidene)-N-(3-bromo-4-methoxyphenyl)propanamide?
The canonical SMILES for 2-(azetidin-3-ylidene)-N-(3-bromo-4-methoxyphenyl)propanamide is COc1ccc(NC(=O)C(C)=C2CNC2)cc1Br.
What is the InChIKey of 2-(azetidin-3-ylidene)-N-(3-bromo-4-methoxyphenyl)propanamide?
The InChIKey is FLZPKVQOVTVXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-8(9-6-15-7-9)13(17)16-10-3-4-12(18-2)11(14)5-10/h3-5,15H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 2-(azetidin-3-ylidene)-N-(3-bromo-4-methoxyphenyl)propanamide?
2-(azetidin-3-ylidene)-N-(3-bromo-4-methoxyphenyl)propanamide has a molecular weight of 311.18 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylidene)-N-(3-bromo-4-methoxyphenyl)propanamide is sourced from PubChem (CID 116678229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).