2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,3,4-trifluorophenyl)butanamide

C13H16F3N3O2 — CID 76920030

IUPAC2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,3,4-trifluorophenyl)butanamide
SMILESCCC(CC)(C(=O)Nc1ccc(F)c(F)c1F)C(N)=NO
InChIInChI=1S/C13H16F3N3O2/c1-3-13(4-2,11(17)19-21)12(20)18-8-6-5-7(14)9(15)10(8)16/h5-6,21H,3-4H2,1-2H3,(H2,17,19)(H,18,20)
InChIKeyWLEQNKKAPBOMAA-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.60
Rot. Bonds5

About 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,3,4-trifluorophenyl)butanamide

2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,3,4-trifluorophenyl)butanamide (PubChem CID 76920030) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,3,4-trifluorophenyl)butanamide.

Molecular Properties

Compound Name2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,3,4-trifluorophenyl)butanamide
PubChem CID76920030
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,3,4-trifluorophenyl)butanamide
SMILESCCC(CC)(C(=O)Nc1ccc(F)c(F)c1F)C(N)=NO
InChIInChI=1S/C13H16F3N3O2/c1-3-13(4-2,11(17)19-21)12(20)18-8-6-5-7(14)9(15)10(8)16/h5-6,21H,3-4H2,1-2H3,(H2,17,19)(H,18,20)
InChIKeyWLEQNKKAPBOMAA-UHFFFAOYSA-N
XLogP2.60
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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'}

Analyze 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,3,4-trifluorophenyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethyl-N-(2-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76920358
N-(4-bromo-2-fluorophenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76920553
N-(3,5-dichlorophenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76919932
N-(3,5-dimethylphenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76919947
N'-hydroxy-2,2-dimethyl-4-(2,3,4-trifluoroanilino)butanimidamide
CID 77062052
2,6-difluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]-3-methylbenzamide
CID 82799670
2-(dimethylaminocarbamoyl)-2-ethyl-N'-hydroxybutanimidamide
CID 83023535
2-[(N'-methylcarbamimidoyl)amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 110913519
1-tert-butyl-1-ethyl-3-(2,3,4-trifluorophenyl)urea
CID 108892591
2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76920790
1-pentan-3-yl-3-(2,3,4-trifluorophenyl)urea
CID 47132828
2,2,2-trifluoroethyl N-(2,3,4-trifluorophenyl)carbamate
CID 39871456

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,3,4-trifluorophenyl)butanamide?
The IUPAC name of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,3,4-trifluorophenyl)butanamide (CID 76920030) is 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,3,4-trifluorophenyl)butanamide.
What is the SMILES notation for 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,3,4-trifluorophenyl)butanamide?
The canonical SMILES for 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,3,4-trifluorophenyl)butanamide is CCC(CC)(C(=O)Nc1ccc(F)c(F)c1F)C(N)=NO.
What is the InChIKey of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,3,4-trifluorophenyl)butanamide?
The InChIKey is WLEQNKKAPBOMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-3-13(4-2,11(17)19-21)12(20)18-8-6-5-7(14)9(15)10(8)16/h5-6,21H,3-4H2,1-2H3,(H2,17,19)(H,18,20).
What are the key properties of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,3,4-trifluorophenyl)butanamide?
2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,3,4-trifluorophenyl)butanamide has a molecular weight of 303.28 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2,3,4-trifluorophenyl)butanamide is sourced from PubChem (CID 76920030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).