N-(2,2-difluoroethyl)-2-(N'-hydroxycarbamimidoyl)-2-propylpentanamide

C11H21F2N3O2 — CID 113303974

IUPACN-(2,2-difluoroethyl)-2-(N'-hydroxycarbamimidoyl)-2-propylpentanamide
SMILESCCCC(CCC)(C(=O)NCC(F)F)C(N)=NO
InChIInChI=1S/C11H21F2N3O2/c1-3-5-11(6-4-2,9(14)16-18)10(17)15-7-8(12)13/h8,18H,3-7H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyDBPAEPTWLGKGQM-UHFFFAOYSA-N
MW265.30 g/mol
LogP1.70
Rot. Bonds8

About N-(2,2-difluoroethyl)-2-(N'-hydroxycarbamimidoyl)-2-propylpentanamide

N-(2,2-difluoroethyl)-2-(N'-hydroxycarbamimidoyl)-2-propylpentanamide (PubChem CID 113303974) has the molecular formula C11H21F2N3O2 and a molecular weight of 265.30 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-2-(N'-hydroxycarbamimidoyl)-2-propylpentanamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-2-(N'-hydroxycarbamimidoyl)-2-propylpentanamide
PubChem CID113303974
Molecular FormulaC11H21F2N3O2
Molecular Weight265.30 g/mol
Exact Mass265.16
IUPAC NameN-(2,2-difluoroethyl)-2-(N'-hydroxycarbamimidoyl)-2-propylpentanamide
SMILESCCCC(CCC)(C(=O)NCC(F)F)C(N)=NO
InChIInChI=1S/C11H21F2N3O2/c1-3-5-11(6-4-2,9(14)16-18)10(17)15-7-8(12)13/h8,18H,3-7H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyDBPAEPTWLGKGQM-UHFFFAOYSA-N
XLogP1.70
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 51.70
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 N-(2,2-difluoroethyl)-2-(N'-hydroxycarbamimidoyl)-2-propylpentanamide?
The IUPAC name of N-(2,2-difluoroethyl)-2-(N'-hydroxycarbamimidoyl)-2-propylpentanamide (CID 113303974) is N-(2,2-difluoroethyl)-2-(N'-hydroxycarbamimidoyl)-2-propylpentanamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-2-(N'-hydroxycarbamimidoyl)-2-propylpentanamide?
The canonical SMILES for N-(2,2-difluoroethyl)-2-(N'-hydroxycarbamimidoyl)-2-propylpentanamide is CCCC(CCC)(C(=O)NCC(F)F)C(N)=NO.
What is the InChIKey of N-(2,2-difluoroethyl)-2-(N'-hydroxycarbamimidoyl)-2-propylpentanamide?
The InChIKey is DBPAEPTWLGKGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F2N3O2/c1-3-5-11(6-4-2,9(14)16-18)10(17)15-7-8(12)13/h8,18H,3-7H2,1-2H3,(H2,14,16)(H,15,17).
What are the key properties of N-(2,2-difluoroethyl)-2-(N'-hydroxycarbamimidoyl)-2-propylpentanamide?
N-(2,2-difluoroethyl)-2-(N'-hydroxycarbamimidoyl)-2-propylpentanamide has a molecular weight of 265.30 g/mol, XLogP of 1.70, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-2-(N'-hydroxycarbamimidoyl)-2-propylpentanamide is sourced from PubChem (CID 113303974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).