N-(2,3-dimethylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide

C13H19N3O2 — CID 76925032

IUPACN-(2,3-dimethylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
SMILESCCC(C(=O)Nc1cccc(C)c1C)C(N)=NO
InChIInChI=1S/C13H19N3O2/c1-4-10(12(14)16-18)13(17)15-11-7-5-6-8(2)9(11)3/h5-7,10,18H,4H2,1-3H3,(H2,14,16)(H,15,17)
InChIKeyJDUUTHODQAJGAN-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.01
Rot. Bonds4

About N-(2,3-dimethylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide

N-(2,3-dimethylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide (PubChem CID 76925032) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
PubChem CID76925032
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC NameN-(2,3-dimethylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
SMILESCCC(C(=O)Nc1cccc(C)c1C)C(N)=NO
InChIInChI=1S/C13H19N3O2/c1-4-10(12(14)16-18)13(17)15-11-7-5-6-8(2)9(11)3/h5-7,10,18H,4H2,1-3H3,(H2,14,16)(H,15,17)
InChIKeyJDUUTHODQAJGAN-UHFFFAOYSA-N
XLogP2.01
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 ≤ 52.01
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-(2-methylquinolin-8-yl)butanamide
CID 76978266
N-(2-tert-butylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 77034566
2-[(Z)-N'-hydroxycarbamimidoyl]-N-(2,4,5-trifluorophenyl)butanamide
CID 55117974
(2S)-2-amino-N-(2,3-dimethylphenyl)propanamide
CID 22690572
N-(2-ethylphenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76924737
N-(4-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76925907
N-(2,3-dichlorophenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76925185
S-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl] carbamothioate
CID 23765487
2-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfonylacetic acid
CID 82180446
3-amino-N-(3-chloro-2-methylphenyl)-3-hydroxyimino-2-methylpropanamide
CID 76926908
2-amino-N-(2,3-dimethylphenyl)-3,3-dimethylbutanamide
CID 76892662
(2R)-N-(2,3-dimethylphenyl)-2-phenoxybutanamide
CID 871108

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide (CID 76925032) is N-(2,3-dimethylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide is CCC(C(=O)Nc1cccc(C)c1C)C(N)=NO.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide?
The InChIKey is JDUUTHODQAJGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-4-10(12(14)16-18)13(17)15-11-7-5-6-8(2)9(11)3/h5-7,10,18H,4H2,1-3H3,(H2,14,16)(H,15,17).
What are the key properties of N-(2,3-dimethylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide?
N-(2,3-dimethylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide has a molecular weight of 249.31 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-(N'-hydroxycarbamimidoyl)butanamide is sourced from PubChem (CID 76925032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).