N-(2-fluoro-4-methylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide

C12H16FN3O2 — CID 76926222

IUPACN-(2-fluoro-4-methylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
SMILESCCC(C(=O)Nc1ccc(C)cc1F)C(N)=NO
InChIInChI=1S/C12H16FN3O2/c1-3-8(11(14)16-18)12(17)15-10-5-4-7(2)6-9(10)13/h4-6,8,18H,3H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyKFAHRVWQHJCHLA-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.85
Rot. Bonds4

About N-(2-fluoro-4-methylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide

N-(2-fluoro-4-methylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide (PubChem CID 76926222) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is N-(2-fluoro-4-methylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide.

Molecular Properties

Compound NameN-(2-fluoro-4-methylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
PubChem CID76926222
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC NameN-(2-fluoro-4-methylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
SMILESCCC(C(=O)Nc1ccc(C)cc1F)C(N)=NO
InChIInChI=1S/C12H16FN3O2/c1-3-8(11(14)16-18)12(17)15-10-5-4-7(2)6-9(10)13/h4-6,8,18H,3H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyKFAHRVWQHJCHLA-UHFFFAOYSA-N
XLogP1.85
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.85
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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Related Compounds

N-(4-chloro-2-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76926138
2-[(Z)-N'-hydroxycarbamimidoyl]-N-(2,4,5-trifluorophenyl)butanamide
CID 55117974
3-amino-N-(2-fluoro-4-methylphenyl)-3-hydroxyimino-2-methylpropanamide
CID 76926221
N-(5-fluoro-2-methylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76926207
N-(4-chloro-2-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76926139
N-(2,3-dimethylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76925032
N-(4-bromo-2-chlorophenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76924610
2-amino-N-(2-fluoro-4-methylphenyl)pentanamide
CID 43650206
(2R)-2-amino-N-(2-fluoro-4-methylphenyl)pentanamide
CID 93255538
2-ethyl-N-(2-fluoro-4-methylphenyl)pentanamide
CID 145282464
N-(4-fluoro-2-methylphenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76925914
1-(2,3-dimethylpentyl)-3-(2-fluoro-4-methylphenyl)urea
CID 144685819

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-4-methylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide?
The IUPAC name of N-(2-fluoro-4-methylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide (CID 76926222) is N-(2-fluoro-4-methylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide.
What is the SMILES notation for N-(2-fluoro-4-methylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide?
The canonical SMILES for N-(2-fluoro-4-methylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide is CCC(C(=O)Nc1ccc(C)cc1F)C(N)=NO.
What is the InChIKey of N-(2-fluoro-4-methylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide?
The InChIKey is KFAHRVWQHJCHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-3-8(11(14)16-18)12(17)15-10-5-4-7(2)6-9(10)13/h4-6,8,18H,3H2,1-2H3,(H2,14,16)(H,15,17).
What are the key properties of N-(2-fluoro-4-methylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide?
N-(2-fluoro-4-methylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide has a molecular weight of 253.28 g/mol, XLogP of 1.85, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-4-methylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide is sourced from PubChem (CID 76926222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).