2-cyclopropyl-N-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]acetamide

C13H16FN3O2 — CID 55189835

IUPAC2-cyclopropyl-N-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]acetamide
SMILESN/C(=N/O)c1ccc(CNC(=O)CC2CC2)c(F)c1
InChIInChI=1S/C13H16FN3O2/c14-11-6-9(13(15)17-19)3-4-10(11)7-16-12(18)5-8-1-2-8/h3-4,6,8,19H,1-2,5,7H2,(H2,15,17)(H,16,18)
InChIKeyUBFOGRWDWUVCAJ-UHFFFAOYSA-N
MW265.29 g/mol
LogP1.34
Rot. Bonds5

About 2-cyclopropyl-N-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]acetamide

2-cyclopropyl-N-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]acetamide (PubChem CID 55189835) has the molecular formula C13H16FN3O2 and a molecular weight of 265.29 g/mol. Its IUPAC name is 2-cyclopropyl-N-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]acetamide
PubChem CID55189835
Molecular FormulaC13H16FN3O2
Molecular Weight265.29 g/mol
Exact Mass265.12
IUPAC Name2-cyclopropyl-N-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]acetamide
SMILESN/C(=N/O)c1ccc(CNC(=O)CC2CC2)c(F)c1
InChIInChI=1S/C13H16FN3O2/c14-11-6-9(13(15)17-19)3-4-10(11)7-16-12(18)5-8-1-2-8/h3-4,6,8,19H,1-2,5,7H2,(H2,15,17)(H,16,18)
InChIKeyUBFOGRWDWUVCAJ-UHFFFAOYSA-N
XLogP1.34
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.34
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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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]acetamide?
The IUPAC name of 2-cyclopropyl-N-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]acetamide (CID 55189835) is 2-cyclopropyl-N-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]acetamide.
What is the SMILES notation for 2-cyclopropyl-N-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]acetamide?
The canonical SMILES for 2-cyclopropyl-N-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]acetamide is N/C(=N/O)c1ccc(CNC(=O)CC2CC2)c(F)c1.
What is the InChIKey of 2-cyclopropyl-N-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]acetamide?
The InChIKey is UBFOGRWDWUVCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2/c14-11-6-9(13(15)17-19)3-4-10(11)7-16-12(18)5-8-1-2-8/h3-4,6,8,19H,1-2,5,7H2,(H2,15,17)(H,16,18).
What are the key properties of 2-cyclopropyl-N-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]acetamide?
2-cyclopropyl-N-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]acetamide has a molecular weight of 265.29 g/mol, XLogP of 1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]acetamide is sourced from PubChem (CID 55189835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).