N-(3-chloro-4-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide

C12H15ClFN3O2 — CID 76925189

IUPACN-(3-chloro-4-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
SMILESCC(C)C(C(=O)Nc1ccc(F)c(Cl)c1)C(N)=NO
InChIInChI=1S/C12H15ClFN3O2/c1-6(2)10(11(15)17-19)12(18)16-7-3-4-9(14)8(13)5-7/h3-6,10,19H,1-2H3,(H2,15,17)(H,16,18)
InChIKeyTWSUBVKYDGFMSF-UHFFFAOYSA-N
MW287.72 g/mol
LogP2.44
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide

N-(3-chloro-4-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide (PubChem CID 76925189) has the molecular formula C12H15ClFN3O2 and a molecular weight of 287.72 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
PubChem CID76925189
Molecular FormulaC12H15ClFN3O2
Molecular Weight287.72 g/mol
Exact Mass287.08
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
SMILESCC(C)C(C(=O)Nc1ccc(F)c(Cl)c1)C(N)=NO
InChIInChI=1S/C12H15ClFN3O2/c1-6(2)10(11(15)17-19)12(18)16-7-3-4-9(14)8(13)5-7/h3-6,10,19H,1-2H3,(H2,15,17)(H,16,18)
InChIKeyTWSUBVKYDGFMSF-UHFFFAOYSA-N
XLogP2.44
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 52.44
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-bromo-3-chlorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide
CID 107615226
N-(3-fluoro-4-methoxyphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76925497
(2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-3-methylbutanamide
CID 2426812
N-(3-bromo-4-methylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 77011754
N-(4-tert-butylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76926907
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(4-propan-2-yloxyphenyl)butanamide
CID 76925332
(2R)-2-acetamido-N-(3-chloro-4-fluorophenyl)propanamide
CID 51648206
N-(5-bromo-2,4-difluorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide
CID 102854625
N-(4-fluoro-2-methylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76925915
2-amino-N-(3-chloro-4-fluorophenyl)pentanamide
CID 43650208
(2S)-2-bromo-N-(3-chloro-4-fluorophenyl)butanamide
CID 92864164
(2S)-N-(3-chloro-4-fluorophenyl)-2-(3,4-difluorophenoxy)propanamide
CID 8578068

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide (CID 76925189) is N-(3-chloro-4-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide is CC(C)C(C(=O)Nc1ccc(F)c(Cl)c1)C(N)=NO.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
The InChIKey is TWSUBVKYDGFMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN3O2/c1-6(2)10(11(15)17-19)12(18)16-7-3-4-9(14)8(13)5-7/h3-6,10,19H,1-2H3,(H2,15,17)(H,16,18).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
N-(3-chloro-4-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide has a molecular weight of 287.72 g/mol, XLogP of 2.44, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide is sourced from PubChem (CID 76925189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).