3-(2,2-difluoroethoxy)-N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]propanamide

C11H21F2N3O3 — CID 103211501

IUPAC3-(2,2-difluoroethoxy)-N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]propanamide
SMILESCCC(CC)(NC(=O)CCOCC(F)F)C(N)=NO
InChIInChI=1S/C11H21F2N3O3/c1-3-11(4-2,10(14)16-18)15-9(17)5-6-19-7-8(12)13/h8,18H,3-7H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyZYEJSQSXXNMATL-UHFFFAOYSA-N
MW281.30 g/mol
LogP1.08
Rot. Bonds9

About 3-(2,2-difluoroethoxy)-N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]propanamide

3-(2,2-difluoroethoxy)-N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]propanamide (PubChem CID 103211501) has the molecular formula C11H21F2N3O3 and a molecular weight of 281.30 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]propanamide.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]propanamide
PubChem CID103211501
Molecular FormulaC11H21F2N3O3
Molecular Weight281.30 g/mol
Exact Mass281.16
IUPAC Name3-(2,2-difluoroethoxy)-N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]propanamide
SMILESCCC(CC)(NC(=O)CCOCC(F)F)C(N)=NO
InChIInChI=1S/C11H21F2N3O3/c1-3-11(4-2,10(14)16-18)15-9(17)5-6-19-7-8(12)13/h8,18H,3-7H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyZYEJSQSXXNMATL-UHFFFAOYSA-N
XLogP1.08
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]propanamide?
The IUPAC name of 3-(2,2-difluoroethoxy)-N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]propanamide (CID 103211501) is 3-(2,2-difluoroethoxy)-N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]propanamide.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]propanamide?
The canonical SMILES for 3-(2,2-difluoroethoxy)-N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]propanamide is CCC(CC)(NC(=O)CCOCC(F)F)C(N)=NO.
What is the InChIKey of 3-(2,2-difluoroethoxy)-N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]propanamide?
The InChIKey is ZYEJSQSXXNMATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F2N3O3/c1-3-11(4-2,10(14)16-18)15-9(17)5-6-19-7-8(12)13/h8,18H,3-7H2,1-2H3,(H2,14,16)(H,15,17).
What are the key properties of 3-(2,2-difluoroethoxy)-N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]propanamide?
3-(2,2-difluoroethoxy)-N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]propanamide has a molecular weight of 281.30 g/mol, XLogP of 1.08, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]propanamide is sourced from PubChem (CID 103211501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).