N-[(2-fluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide

C13H18FN3O2 — CID 76925666

IUPACN-[(2-fluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide
SMILESCCC(C(=O)N(C)Cc1ccccc1F)C(N)=NO
InChIInChI=1S/C13H18FN3O2/c1-3-10(12(15)16-19)13(18)17(2)8-9-6-4-5-7-11(9)14/h4-7,10,19H,3,8H2,1-2H3,(H2,15,16)
InChIKeyZGOIIVHEANTDES-UHFFFAOYSA-N
MW267.30 g/mol
LogP1.56
Rot. Bonds5

About N-[(2-fluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide

N-[(2-fluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide (PubChem CID 76925666) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide
PubChem CID76925666
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC NameN-[(2-fluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide
SMILESCCC(C(=O)N(C)Cc1ccccc1F)C(N)=NO
InChIInChI=1S/C13H18FN3O2/c1-3-10(12(15)16-19)13(18)17(2)8-9-6-4-5-7-11(9)14/h4-7,10,19H,3,8H2,1-2H3,(H2,15,16)
InChIKeyZGOIIVHEANTDES-UHFFFAOYSA-N
XLogP1.56
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 51.56
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'}

Analyze N-[(2-fluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-fluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N,3-dimethylbutanamide
CID 76925668
2-amino-N-[(2-fluorophenyl)methyl]-N-methylbutanamide
CID 43649648
N-[(2-bromophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylpentanamide
CID 76925817
2-amino-N-[(2-fluorophenyl)methyl]-N-methylpentanamide
CID 43650342
N-[(2-fluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76925463
N-[(2-fluorophenyl)methyl]-N-methyl-2,2-diphenylacetamide
CID 4803955
N-(2-amino-2-oxoethyl)-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide
CID 76926674
2-amino-N-[(2-fluorophenyl)methyl]-3-methoxy-N-methylpropanamide;hydrochloride
CID 120983321
(2-fluorophenyl)methyl-methylcarbamic acid
CID 115171049
2-amino-1-[(2-fluorophenyl)methyl]-1-methylguanidine
CID 77053904
2-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-methylpropyl)butanamide
CID 76925488
2-(diethylamino)-N-[(2-fluorophenyl)methyl]-N-methyl-2-phenylacetamide
CID 56545318

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide (CID 76925666) is N-[(2-fluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide is CCC(C(=O)N(C)Cc1ccccc1F)C(N)=NO.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide?
The InChIKey is ZGOIIVHEANTDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2/c1-3-10(12(15)16-19)13(18)17(2)8-9-6-4-5-7-11(9)14/h4-7,10,19H,3,8H2,1-2H3,(H2,15,16).
What are the key properties of N-[(2-fluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide?
N-[(2-fluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide has a molecular weight of 267.30 g/mol, XLogP of 1.56, 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-methylbutanamide is sourced from PubChem (CID 76925666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).