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

C14H17BrN2O — CID 116678554

IUPAC2-(azetidin-3-ylidene)-N-(4-bromo-2-ethylphenyl)propanamide
SMILESCCc1cc(Br)ccc1NC(=O)C(C)=C1CNC1
InChIInChI=1S/C14H17BrN2O/c1-3-10-6-12(15)4-5-13(10)17-14(18)9(2)11-7-16-8-11/h4-6,16H,3,7-8H2,1-2H3,(H,17,18)
InChIKeySBIKTDYTWZGDQM-UHFFFAOYSA-N
MW309.21 g/mol
LogP2.87
Rot. Bonds3

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

2-(azetidin-3-ylidene)-N-(4-bromo-2-ethylphenyl)propanamide (PubChem CID 116678554) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 2-(azetidin-3-ylidene)-N-(4-bromo-2-ethylphenyl)propanamide.

Molecular Properties

Compound Name2-(azetidin-3-ylidene)-N-(4-bromo-2-ethylphenyl)propanamide
PubChem CID116678554
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name2-(azetidin-3-ylidene)-N-(4-bromo-2-ethylphenyl)propanamide
SMILESCCc1cc(Br)ccc1NC(=O)C(C)=C1CNC1
InChIInChI=1S/C14H17BrN2O/c1-3-10-6-12(15)4-5-13(10)17-14(18)9(2)11-7-16-8-11/h4-6,16H,3,7-8H2,1-2H3,(H,17,18)
InChIKeySBIKTDYTWZGDQM-UHFFFAOYSA-N
XLogP2.87
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(4-bromo-2-ethylphenyl)-2-methylpent-2-enamide
CID 81003703
2-(azetidin-3-ylidene)-N-[(5-bromo-2-fluorophenyl)methyl]propanamide
CID 116677377
N-(4-bromo-2-ethylphenyl)-2-sulfanylacetamide
CID 81289356
2-(azetidin-3-ylidene)-N-[2-(ethoxymethyl)phenyl]propanamide
CID 116675034
N-(4-bromo-2-ethylphenyl)-4-methylpiperidine-4-carboxamide
CID 81291548
N-[2-[[acetyl(methyl)amino]methyl]phenyl]-2-(azetidin-3-ylidene)propanamide
CID 116675402
2-amino-N-(4-bromo-2-ethylphenyl)acetamide;hydrochloride
CID 119291314
3-(4-bromo-2-ethylphenyl)-1,1-diethylurea
CID 81003513
N-(4-bromo-2-ethylphenyl)-3-piperidin-4-ylpropanamide
CID 81291964
1-(4-bromo-2-ethylphenyl)-3-propylurea
CID 6467713
(2R,5S)-5-[(4-bromo-2-ethylphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102945483
1-(4-bromo-2-ethylphenyl)-3-(2-bromophenyl)urea
CID 17217802

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-ylidene)-N-(4-bromo-2-ethylphenyl)propanamide?
The IUPAC name of 2-(azetidin-3-ylidene)-N-(4-bromo-2-ethylphenyl)propanamide (CID 116678554) is 2-(azetidin-3-ylidene)-N-(4-bromo-2-ethylphenyl)propanamide.
What is the SMILES notation for 2-(azetidin-3-ylidene)-N-(4-bromo-2-ethylphenyl)propanamide?
The canonical SMILES for 2-(azetidin-3-ylidene)-N-(4-bromo-2-ethylphenyl)propanamide is CCc1cc(Br)ccc1NC(=O)C(C)=C1CNC1.
What is the InChIKey of 2-(azetidin-3-ylidene)-N-(4-bromo-2-ethylphenyl)propanamide?
The InChIKey is SBIKTDYTWZGDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c1-3-10-6-12(15)4-5-13(10)17-14(18)9(2)11-7-16-8-11/h4-6,16H,3,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-(azetidin-3-ylidene)-N-(4-bromo-2-ethylphenyl)propanamide?
2-(azetidin-3-ylidene)-N-(4-bromo-2-ethylphenyl)propanamide has a molecular weight of 309.21 g/mol, XLogP of 2.87, 3 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-bromo-2-ethylphenyl)propanamide is sourced from PubChem (CID 116678554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).