N-[2-(2,2-difluoroethoxy)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide

C9H17F2N3O3 — CID 114128850

IUPACN-[2-(2,2-difluoroethoxy)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide
SMILESCCC(C(=O)NCCOCC(F)F)C(N)=NO
InChIInChI=1S/C9H17F2N3O3/c1-2-6(8(12)14-16)9(15)13-3-4-17-5-7(10)11/h6-7,16H,2-5H2,1H3,(H2,12,14)(H,13,15)
InChIKeyNQFBPBQFTQFETG-UHFFFAOYSA-N
MW253.25 g/mol
LogP0.16
Rot. Bonds8

About N-[2-(2,2-difluoroethoxy)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide

N-[2-(2,2-difluoroethoxy)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide (PubChem CID 114128850) has the molecular formula C9H17F2N3O3 and a molecular weight of 253.25 g/mol. Its IUPAC name is N-[2-(2,2-difluoroethoxy)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide.

Molecular Properties

Compound NameN-[2-(2,2-difluoroethoxy)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide
PubChem CID114128850
Molecular FormulaC9H17F2N3O3
Molecular Weight253.25 g/mol
Exact Mass253.12
IUPAC NameN-[2-(2,2-difluoroethoxy)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide
SMILESCCC(C(=O)NCCOCC(F)F)C(N)=NO
InChIInChI=1S/C9H17F2N3O3/c1-2-6(8(12)14-16)9(15)13-3-4-17-5-7(10)11/h6-7,16H,2-5H2,1H3,(H2,12,14)(H,13,15)
InChIKeyNQFBPBQFTQFETG-UHFFFAOYSA-N
XLogP0.16
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.16
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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Related Compounds

2-[(Z)-N'-hydroxycarbamimidoyl]-N-[2-[methyl(propan-2-yl)amino]ethyl]butanamide
CID 55097504
N-(2,2-dimethylpropyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76924799
2-carbamothioyl-N-[2-(2,2-difluoroethoxy)ethyl]-2-ethylbutanamide
CID 114127743
1-[2-(2,2-difluoroethoxy)ethyl]-3-propylurea
CID 103082293
N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76928581
2-(N'-hydroxycarbamimidoyl)-N-(5-methylsulfanylpentyl)butanamide
CID 114128844
N-[2-(4-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76925228
1-butyl-3-[2-(2,2-difluoroethoxy)ethyl]urea
CID 103082291
N-[2-(3-fluorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76925067
2-(N'-hydroxycarbamimidoyl)-N-(2,3,3-trimethylbutyl)butanamide
CID 83143925
ethyl 4-[2-(2,2-difluoroethoxy)ethylamino]-4-oxobutanoate
CID 103082388
2-[(Z)-N'-hydroxycarbamimidoyl]-N-[2-(2-methoxyphenyl)ethyl]butanamide
CID 106262399

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-difluoroethoxy)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide?
The IUPAC name of N-[2-(2,2-difluoroethoxy)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide (CID 114128850) is N-[2-(2,2-difluoroethoxy)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide.
What is the SMILES notation for N-[2-(2,2-difluoroethoxy)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide?
The canonical SMILES for N-[2-(2,2-difluoroethoxy)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide is CCC(C(=O)NCCOCC(F)F)C(N)=NO.
What is the InChIKey of N-[2-(2,2-difluoroethoxy)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide?
The InChIKey is NQFBPBQFTQFETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2N3O3/c1-2-6(8(12)14-16)9(15)13-3-4-17-5-7(10)11/h6-7,16H,2-5H2,1H3,(H2,12,14)(H,13,15).
What are the key properties of N-[2-(2,2-difluoroethoxy)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide?
N-[2-(2,2-difluoroethoxy)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide has a molecular weight of 253.25 g/mol, XLogP of 0.16, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-difluoroethoxy)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide is sourced from PubChem (CID 114128850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).