N-(4-fluoro-2-methylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide

C13H18FN3O2 — CID 76925915

IUPACN-(4-fluoro-2-methylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
SMILESCc1cc(F)ccc1NC(=O)C(C(N)=NO)C(C)C
InChIInChI=1S/C13H18FN3O2/c1-7(2)11(12(15)17-19)13(18)16-10-5-4-9(14)6-8(10)3/h4-7,11,19H,1-3H3,(H2,15,17)(H,16,18)
InChIKeyWVJWBIMWHIVWJF-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.09
Rot. Bonds4

About N-(4-fluoro-2-methylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide

N-(4-fluoro-2-methylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide (PubChem CID 76925915) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is N-(4-fluoro-2-methylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide.

Molecular Properties

Compound NameN-(4-fluoro-2-methylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
PubChem CID76925915
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC NameN-(4-fluoro-2-methylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
SMILESCc1cc(F)ccc1NC(=O)C(C(N)=NO)C(C)C
InChIInChI=1S/C13H18FN3O2/c1-7(2)11(12(15)17-19)13(18)16-10-5-4-9(14)6-8(10)3/h4-7,11,19H,1-3H3,(H2,15,17)(H,16,18)
InChIKeyWVJWBIMWHIVWJF-UHFFFAOYSA-N
XLogP2.09
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.09
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

2-(N'-hydroxycarbamimidoyl)-N-(4-methoxy-2-methylphenyl)-3-methylbutanamide
CID 76951056
N-(4-fluoro-2-methylphenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76925914
N-(5-bromo-2,4-difluorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide
CID 102854625
N-(2-bromo-5-chloro-4-methylphenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide
CID 104724960
2-amino-N-(4-fluoro-2-methylphenyl)butanamide
CID 43649448
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(3-methylphenyl)butanamide
CID 76925473
N-(3-chloro-4-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76925189
N-(5-fluoro-2-methylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76926207
4-amino-N-(4-fluoro-2-methylphenyl)-3-methylbutanamide
CID 81070633
N-(3-fluoro-4-methoxyphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76925497
2-chloro-N-[(4-fluoro-2-methylphenyl)carbamoyl]propanamide
CID 43146314
3-amino-N-(2-fluoro-4-methylphenyl)-3-hydroxyimino-2-methylpropanamide
CID 76926221

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-2-methylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
The IUPAC name of N-(4-fluoro-2-methylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide (CID 76925915) is N-(4-fluoro-2-methylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide.
What is the SMILES notation for N-(4-fluoro-2-methylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
The canonical SMILES for N-(4-fluoro-2-methylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide is Cc1cc(F)ccc1NC(=O)C(C(N)=NO)C(C)C.
What is the InChIKey of N-(4-fluoro-2-methylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
The InChIKey is WVJWBIMWHIVWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2/c1-7(2)11(12(15)17-19)13(18)16-10-5-4-9(14)6-8(10)3/h4-7,11,19H,1-3H3,(H2,15,17)(H,16,18).
What are the key properties of N-(4-fluoro-2-methylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
N-(4-fluoro-2-methylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide has a molecular weight of 267.30 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-2-methylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide is sourced from PubChem (CID 76925915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).