N-[(2-fluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide

C14H20FN3O2 — CID 76925668

IUPACN-[(2-fluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide
SMILESCC(C)C(C(=O)N(C)Cc1ccccc1F)C(N)=NO
InChIInChI=1S/C14H20FN3O2/c1-9(2)12(13(16)17-20)14(19)18(3)8-10-6-4-5-7-11(10)15/h4-7,9,12,20H,8H2,1-3H3,(H2,16,17)
InChIKeyRFEYSHCOTPLOOE-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.80
Rot. Bonds5

About N-[(2-fluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide

N-[(2-fluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide (PubChem CID 76925668) has the molecular formula C14H20FN3O2 and a molecular weight of 281.33 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide
PubChem CID76925668
Molecular FormulaC14H20FN3O2
Molecular Weight281.33 g/mol
Exact Mass281.15
IUPAC NameN-[(2-fluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide
SMILESCC(C)C(C(=O)N(C)Cc1ccccc1F)C(N)=NO
InChIInChI=1S/C14H20FN3O2/c1-9(2)12(13(16)17-20)14(19)18(3)8-10-6-4-5-7-11(10)15/h4-7,9,12,20H,8H2,1-3H3,(H2,16,17)
InChIKeyRFEYSHCOTPLOOE-UHFFFAOYSA-N
XLogP1.80
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.80
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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Related Compounds

N-[(2-chlorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide
CID 76925096
N-[(2-fluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide
CID 76925666
2-amino-N-[(2-fluorophenyl)methyl]-N-methylbutanamide
CID 43649648
(2S)-2-acetamido-N-[(2-fluorophenyl)methyl]-N,3-dimethylbutanamide
CID 31138547
N-[(2-fluorophenyl)methyl]-N-methyl-2,2-diphenylacetamide
CID 4803955
4-amino-N-[(2-fluorophenyl)methyl]-N,3-dimethylbutanamide
CID 81070310
2-amino-N-[(2-fluorophenyl)methyl]-N-methylpentanamide
CID 43650342
2-acetamido-N-[(2-fluorophenyl)methyl]-N-methylpropanamide
CID 78769021
2-amino-N-[(2-fluorophenyl)methyl]-3-methoxy-N-methylpropanamide;hydrochloride
CID 120983321
(2-fluorophenyl)methyl-methylcarbamic acid
CID 115171049
2-(N'-hydroxycarbamimidoyl)-N,3-dimethyl-N-(2,2,2-trifluoroethyl)butanamide
CID 76926837
N-[(2-fluorophenyl)methyl]-N-methylbenzamide
CID 60628244

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide (CID 76925668) is N-[(2-fluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide is CC(C)C(C(=O)N(C)Cc1ccccc1F)C(N)=NO.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide?
The InChIKey is RFEYSHCOTPLOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O2/c1-9(2)12(13(16)17-20)14(19)18(3)8-10-6-4-5-7-11(10)15/h4-7,9,12,20H,8H2,1-3H3,(H2,16,17).
What are the key properties of N-[(2-fluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide?
N-[(2-fluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide has a molecular weight of 281.33 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide is sourced from PubChem (CID 76925668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).