N-(4-bromo-2-fluorophenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide

C13H17BrFN3O2 — CID 76920553

IUPACN-(4-bromo-2-fluorophenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
SMILESCCC(CC)(C(=O)Nc1ccc(Br)cc1F)C(N)=NO
InChIInChI=1S/C13H17BrFN3O2/c1-3-13(4-2,11(16)18-20)12(19)17-10-6-5-8(14)7-9(10)15/h5-7,20H,3-4H2,1-2H3,(H2,16,18)(H,17,19)
InChIKeyUGZQQBRIHALROY-UHFFFAOYSA-N
MW346.20 g/mol
LogP3.08
Rot. Bonds5

About N-(4-bromo-2-fluorophenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide

N-(4-bromo-2-fluorophenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide (PubChem CID 76920553) has the molecular formula C13H17BrFN3O2 and a molecular weight of 346.20 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
PubChem CID76920553
Molecular FormulaC13H17BrFN3O2
Molecular Weight346.20 g/mol
Exact Mass345.05
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
SMILESCCC(CC)(C(=O)Nc1ccc(Br)cc1F)C(N)=NO
InChIInChI=1S/C13H17BrFN3O2/c1-3-13(4-2,11(16)18-20)12(19)17-10-6-5-8(14)7-9(10)15/h5-7,20H,3-4H2,1-2H3,(H2,16,18)(H,17,19)
InChIKeyUGZQQBRIHALROY-UHFFFAOYSA-N
XLogP3.08
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-N-(2-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76920358
2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,3,4-trifluorophenyl)butanamide
CID 76920030
N-(4-chloro-2-iodophenyl)-2-ethyl-2-[(Z)-N'-hydroxycarbamimidoyl]butanamide
CID 107637397
N-(4-bromo-2-fluorophenyl)-2-fluoro-2-methylpropanamide
CID 130165280
N-(4-bromo-2-fluorophenyl)-2-(ethylamino)-2-methylpropanamide
CID 55121126
N-(2,5-dibromophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-2-methylbutanamide
CID 114292758
N-(3,5-dimethylphenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76919947
N-(3,5-dichlorophenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76919932
N-(4-bromo-2-fluorophenyl)-2-methylbutanamide
CID 4635921
N-(4-bromo-2-fluorophenyl)-2-oxoacetamide
CID 146561302
2-bromo-N-(4-bromo-2-fluorophenyl)butanamide
CID 62856454
N-(4-bromo-2-fluorophenyl)-2-(4-bromophenoxy)-2-methylpropanamide
CID 17099076

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide (CID 76920553) is N-(4-bromo-2-fluorophenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide is CCC(CC)(C(=O)Nc1ccc(Br)cc1F)C(N)=NO.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide?
The InChIKey is UGZQQBRIHALROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN3O2/c1-3-13(4-2,11(16)18-20)12(19)17-10-6-5-8(14)7-9(10)15/h5-7,20H,3-4H2,1-2H3,(H2,16,18)(H,17,19).
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide?
N-(4-bromo-2-fluorophenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide has a molecular weight of 346.20 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide is sourced from PubChem (CID 76920553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).