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

C13H18BrN3O2 — CID 77011754

IUPACN-(3-bromo-4-methylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
SMILESCc1ccc(NC(=O)C(C(N)=NO)C(C)C)cc1Br
InChIInChI=1S/C13H18BrN3O2/c1-7(2)11(12(15)17-19)13(18)16-9-5-4-8(3)10(14)6-9/h4-7,11,19H,1-3H3,(H2,15,17)(H,16,18)
InChIKeySPKOLLNYLGLQHV-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.71
Rot. Bonds4

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

N-(3-bromo-4-methylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide (PubChem CID 77011754) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is N-(3-bromo-4-methylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide.

Molecular Properties

Compound NameN-(3-bromo-4-methylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
PubChem CID77011754
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC NameN-(3-bromo-4-methylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
SMILESCc1ccc(NC(=O)C(C(N)=NO)C(C)C)cc1Br
InChIInChI=1S/C13H18BrN3O2/c1-7(2)11(12(15)17-19)13(18)16-9-5-4-8(3)10(14)6-9/h4-7,11,19H,1-3H3,(H2,15,17)(H,16,18)
InChIKeySPKOLLNYLGLQHV-UHFFFAOYSA-N
XLogP2.71
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.71
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
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(3-methylphenyl)butanamide
CID 76925473
2-amino-N-(3-bromo-4-methylphenyl)propanamide
CID 63334898
N-(3-chloro-4-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76925189
N-(4-tert-butylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76926907
N-(2-bromo-5-chloro-4-methylphenyl)-2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylbutanamide
CID 104724960
N-(3-bromo-4-methylphenyl)-2-sulfanylpropanamide
CID 83768513
N-(3-fluoro-4-methoxyphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76925497
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(4-propan-2-yloxyphenyl)butanamide
CID 76925332
2-(3-bromo-4-methylanilino)-N'-hydroxybutanimidamide
CID 77028281
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

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
The IUPAC name of N-(3-bromo-4-methylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide (CID 77011754) is N-(3-bromo-4-methylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide.
What is the SMILES notation for N-(3-bromo-4-methylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
The canonical SMILES for N-(3-bromo-4-methylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide is Cc1ccc(NC(=O)C(C(N)=NO)C(C)C)cc1Br.
What is the InChIKey of N-(3-bromo-4-methylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
The InChIKey is SPKOLLNYLGLQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-7(2)11(12(15)17-19)13(18)16-9-5-4-8(3)10(14)6-9/h4-7,11,19H,1-3H3,(H2,15,17)(H,16,18).
What are the key properties of N-(3-bromo-4-methylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide?
N-(3-bromo-4-methylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide has a molecular weight of 328.21 g/mol, XLogP of 2.71, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide is sourced from PubChem (CID 77011754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).