N-(2-bromo-5-methoxyphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide

C13H18BrN3O3 — CID 77069948

IUPACN-(2-bromo-5-methoxyphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
SMILESCOc1ccc(Br)c(NC(=O)C(C(N)=NO)C(C)C)c1
InChIInChI=1S/C13H18BrN3O3/c1-7(2)11(12(15)17-19)13(18)16-10-6-8(20-3)4-5-9(10)14/h4-7,11,19H,1-3H3,(H2,15,17)(H,16,18)
InChIKeyIQVKIISPQVKOEP-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.41
Rot. Bonds5

About N-(2-bromo-5-methoxyphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide

N-(2-bromo-5-methoxyphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide (PubChem CID 77069948) has the molecular formula C13H18BrN3O3 and a molecular weight of 344.21 g/mol. Its IUPAC name is N-(2-bromo-5-methoxyphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide.

Molecular Properties

Compound NameN-(2-bromo-5-methoxyphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
PubChem CID77069948
Molecular FormulaC13H18BrN3O3
Molecular Weight344.21 g/mol
Exact Mass343.05
IUPAC NameN-(2-bromo-5-methoxyphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
SMILESCOc1ccc(Br)c(NC(=O)C(C(N)=NO)C(C)C)c1
InChIInChI=1S/C13H18BrN3O3/c1-7(2)11(12(15)17-19)13(18)16-10-6-8(20-3)4-5-9(10)14/h4-7,11,19H,1-3H3,(H2,15,17)(H,16,18)
InChIKeyIQVKIISPQVKOEP-UHFFFAOYSA-N
XLogP2.41
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(2-bromo-5-chloro-4-methylphenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide
CID 104724960
4-amino-N-(2-bromo-5-methoxyphenyl)-2-methylbutanamide
CID 80545007
2-(2-bromo-5-methoxyanilino)-N'-hydroxybutanimidamide
CID 77069907
N-(4-bromo-3-chlorophenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide
CID 107615226
(2R)-2-amino-N-(2-bromo-5-methoxyphenyl)pentanamide
CID 113264050
N-(3-bromo-4-methylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 77011754
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(4-propan-2-yloxyphenyl)butanamide
CID 76925332
(3Z)-3-amino-N-(2-bromo-5-chlorophenyl)-3-hydroxyimino-2-methylpropanamide
CID 81274652
N-(4-fluoro-2-methylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76925915
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(3-methylphenyl)butanamide
CID 76925473
N-(2-bromo-5-methoxyphenyl)-4-methoxybenzamide
CID 62416430

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-methoxyphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
The IUPAC name of N-(2-bromo-5-methoxyphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide (CID 77069948) is N-(2-bromo-5-methoxyphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide.
What is the SMILES notation for N-(2-bromo-5-methoxyphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
The canonical SMILES for N-(2-bromo-5-methoxyphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide is COc1ccc(Br)c(NC(=O)C(C(N)=NO)C(C)C)c1.
What is the InChIKey of N-(2-bromo-5-methoxyphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
The InChIKey is IQVKIISPQVKOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O3/c1-7(2)11(12(15)17-19)13(18)16-10-6-8(20-3)4-5-9(10)14/h4-7,11,19H,1-3H3,(H2,15,17)(H,16,18).
What are the key properties of N-(2-bromo-5-methoxyphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
N-(2-bromo-5-methoxyphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide has a molecular weight of 344.21 g/mol, XLogP of 2.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-methoxyphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide is sourced from PubChem (CID 77069948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).