2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(3-methylphenyl)butanamide

C13H19N3O2 — CID 76925473

IUPAC2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(3-methylphenyl)butanamide
SMILESCc1cccc(NC(=O)C(C(N)=NO)C(C)C)c1
InChIInChI=1S/C13H19N3O2/c1-8(2)11(12(14)16-18)13(17)15-10-6-4-5-9(3)7-10/h4-8,11,18H,1-3H3,(H2,14,16)(H,15,17)
InChIKeyNQBZWJHFHGOOOF-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.95
Rot. Bonds4

About 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(3-methylphenyl)butanamide

2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(3-methylphenyl)butanamide (PubChem CID 76925473) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(3-methylphenyl)butanamide.

Molecular Properties

Compound Name2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(3-methylphenyl)butanamide
PubChem CID76925473
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(3-methylphenyl)butanamide
SMILESCc1cccc(NC(=O)C(C(N)=NO)C(C)C)c1
InChIInChI=1S/C13H19N3O2/c1-8(2)11(12(14)16-18)13(17)15-10-6-4-5-9(3)7-10/h4-8,11,18H,1-3H3,(H2,14,16)(H,15,17)
InChIKeyNQBZWJHFHGOOOF-UHFFFAOYSA-N
XLogP1.95
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.95
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'}

Analyze 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(3-methylphenyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-bromo-4-methylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 77011754
1-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3-(3-methylphenyl)urea
CID 77038244
N-(4-tert-butylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76926907
ethane;2-methyl-N-(3-methylphenyl)propanamide
CID 163229096
(2S)-2-(carbamoylamino)-N-(3-methylphenyl)propanamide
CID 32704805
2-(carbamoylamino)-N-(3-methylphenyl)propanamide
CID 24643360
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-[2-(3-methylphenoxy)ethyl]butanamide
CID 76923611
N-(3-fluoro-4-methoxyphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76925497
N-[3-(N'-hydroxycarbamimidoyl)phenyl]-2,3-dimethylbutanamide
CID 77015745
(2S)-2-(methylamino)-N-(3-methylphenyl)propanamide
CID 59393630
N-(4-fluoro-2-methylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76925915
4-amino-2-methyl-N-(3-methylphenyl)butanamide
CID 80542067

Frequently Asked Questions

What is the IUPAC name of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(3-methylphenyl)butanamide?
The IUPAC name of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(3-methylphenyl)butanamide (CID 76925473) is 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(3-methylphenyl)butanamide.
What is the SMILES notation for 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(3-methylphenyl)butanamide?
The canonical SMILES for 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(3-methylphenyl)butanamide is Cc1cccc(NC(=O)C(C(N)=NO)C(C)C)c1.
What is the InChIKey of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(3-methylphenyl)butanamide?
The InChIKey is NQBZWJHFHGOOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-8(2)11(12(14)16-18)13(17)15-10-6-4-5-9(3)7-10/h4-8,11,18H,1-3H3,(H2,14,16)(H,15,17).
What are the key properties of 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(3-methylphenyl)butanamide?
2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(3-methylphenyl)butanamide has a molecular weight of 249.31 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-hydroxycarbamimidoyl)-3-methyl-N-(3-methylphenyl)butanamide is sourced from PubChem (CID 76925473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).