N-[(3,4-difluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)pentanamide

C13H17F2N3O2 — CID 76926592

IUPACN-[(3,4-difluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)pentanamide
SMILESCCCC(C(=O)NCc1ccc(F)c(F)c1)C(N)=NO
InChIInChI=1S/C13H17F2N3O2/c1-2-3-9(12(16)18-20)13(19)17-7-8-4-5-10(14)11(15)6-8/h4-6,9,20H,2-3,7H2,1H3,(H2,16,18)(H,17,19)
InChIKeyJSYLZILURMRNQC-UHFFFAOYSA-N
MW285.29 g/mol
LogP1.74
Rot. Bonds6

About N-[(3,4-difluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)pentanamide

N-[(3,4-difluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)pentanamide (PubChem CID 76926592) has the molecular formula C13H17F2N3O2 and a molecular weight of 285.29 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)pentanamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)pentanamide
PubChem CID76926592
Molecular FormulaC13H17F2N3O2
Molecular Weight285.29 g/mol
Exact Mass285.13
IUPAC NameN-[(3,4-difluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)pentanamide
SMILESCCCC(C(=O)NCc1ccc(F)c(F)c1)C(N)=NO
InChIInChI=1S/C13H17F2N3O2/c1-2-3-9(12(16)18-20)13(19)17-7-8-4-5-10(14)11(15)6-8/h4-6,9,20H,2-3,7H2,1H3,(H2,16,18)(H,17,19)
InChIKeyJSYLZILURMRNQC-UHFFFAOYSA-N
XLogP1.74
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 51.74
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-[(2-fluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76925463
2-(N'-hydroxycarbamimidoyl)-N-(1,2-oxazol-5-ylmethyl)pentanamide
CID 114186807
N-[2-(2-fluorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76926629
2-(N'-hydroxycarbamimidoyl)-N-[(2-methylphenyl)methyl]pentanamide
CID 76925362
N-(4-chloro-2-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76926139
(2R)-2-amino-N-[(3,4-difluorophenyl)methyl]propanamide
CID 78973210
3-amino-N-[(3,4-difluorophenyl)methyl]-3-hydroxyimino-2,2-dimethylpropanamide
CID 76921734
2-(N'-hydroxycarbamimidoyl)-N-[(2-methylpyrimidin-4-yl)methyl]pentanamide
CID 76927158
N-(4-fluoro-2-methylphenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76925914
N,N'-bis[(3,4-difluorophenyl)methyl]oxamide
CID 126500404
N-(4-acetamidophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76926369
N-[2-(4-chlorophenyl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76925228

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)pentanamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)pentanamide (CID 76926592) is N-[(3,4-difluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)pentanamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)pentanamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)pentanamide is CCCC(C(=O)NCc1ccc(F)c(F)c1)C(N)=NO.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)pentanamide?
The InChIKey is JSYLZILURMRNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O2/c1-2-3-9(12(16)18-20)13(19)17-7-8-4-5-10(14)11(15)6-8/h4-6,9,20H,2-3,7H2,1H3,(H2,16,18)(H,17,19).
What are the key properties of N-[(3,4-difluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)pentanamide?
N-[(3,4-difluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)pentanamide has a molecular weight of 285.29 g/mol, XLogP of 1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)pentanamide is sourced from PubChem (CID 76926592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).