N-(2,2-difluoroethyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide

C10H19F2N3O2 — CID 104871095

IUPACN-(2,2-difluoroethyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide
SMILESCCC(CC)(C(=O)N(C)CC(F)F)C(N)=NO
InChIInChI=1S/C10H19F2N3O2/c1-4-10(5-2,8(13)14-17)9(16)15(3)6-7(11)12/h7,17H,4-6H2,1-3H3,(H2,13,14)
InChIKeyGOADTWJUQBMCKK-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.26
Rot. Bonds6

About N-(2,2-difluoroethyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide

N-(2,2-difluoroethyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide (PubChem CID 104871095) has the molecular formula C10H19F2N3O2 and a molecular weight of 251.28 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide
PubChem CID104871095
Molecular FormulaC10H19F2N3O2
Molecular Weight251.28 g/mol
Exact Mass251.14
IUPAC NameN-(2,2-difluoroethyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide
SMILESCCC(CC)(C(=O)N(C)CC(F)F)C(N)=NO
InChIInChI=1S/C10H19F2N3O2/c1-4-10(5-2,8(13)14-17)9(16)15(3)6-7(11)12/h7,17H,4-6H2,1-3H3,(H2,13,14)
InChIKeyGOADTWJUQBMCKK-UHFFFAOYSA-N
XLogP1.26
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.26
H-Bond Donors ≤ 52
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 N-(2,2-difluoroethyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide?
The IUPAC name of N-(2,2-difluoroethyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide (CID 104871095) is N-(2,2-difluoroethyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide?
The canonical SMILES for N-(2,2-difluoroethyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide is CCC(CC)(C(=O)N(C)CC(F)F)C(N)=NO.
What is the InChIKey of N-(2,2-difluoroethyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide?
The InChIKey is GOADTWJUQBMCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F2N3O2/c1-4-10(5-2,8(13)14-17)9(16)15(3)6-7(11)12/h7,17H,4-6H2,1-3H3,(H2,13,14).
What are the key properties of N-(2,2-difluoroethyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide?
N-(2,2-difluoroethyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide has a molecular weight of 251.28 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide is sourced from PubChem (CID 104871095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).