N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3-methyl-1,2-oxazole-5-carboxamide

C13H14N4O3 — CID 107800749

IUPACN-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3-methyl-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(C)c2/C(N)=N/O)on1
InChIInChI=1S/C13H14N4O3/c1-7-4-3-5-9(11(7)12(14)16-19)15-13(18)10-6-8(2)17-20-10/h3-6,19H,1-2H3,(H2,14,16)(H,15,18)
InChIKeyYSCYBPOHWZSUSJ-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.64
Rot. Bonds3

About N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3-methyl-1,2-oxazole-5-carboxamide

N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3-methyl-1,2-oxazole-5-carboxamide (PubChem CID 107800749) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3-methyl-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3-methyl-1,2-oxazole-5-carboxamide
PubChem CID107800749
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC NameN-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3-methyl-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(C)c2/C(N)=N/O)on1
InChIInChI=1S/C13H14N4O3/c1-7-4-3-5-9(11(7)12(14)16-19)15-13(18)10-6-8(2)17-20-10/h3-6,19H,1-2H3,(H2,14,16)(H,15,18)
InChIKeyYSCYBPOHWZSUSJ-UHFFFAOYSA-N
XLogP1.64
TPSA113.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[3-(N'-hydroxycarbamimidoyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 76930098
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-2,5-dimethylpyrazole-3-carboxamide
CID 107800757
N-(3-hydroxy-2-methylphenyl)-3-methyl-1,2-oxazole-5-carboxamide
CID 64793807
N-(2-aminophenyl)-3-methyl-1,2-oxazole-5-carboxamide
CID 43600005
2-chloro-6-[(3-methyl-1,2-oxazole-5-carbonyl)amino]benzoic acid
CID 63722414
N-(2-carbamoyl-3-methylphenyl)-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide
CID 87006047
5-bromo-N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-4-methylthiophene-2-carboxamide
CID 107800842
N-(2-ethylphenyl)-3-methyl-1,2-oxazole-5-carboxamide
CID 7669432
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3-methylthiophene-2-carboxamide
CID 107800790
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]propanamide
CID 107800793
N-(2-hydroxy-5-methylphenyl)-3-methyl-1,2-oxazole-5-carboxamide
CID 20868329
N-(3-amino-3-hydroxyiminopropyl)-3-methyl-1,2-oxazole-5-carboxamide
CID 76952846

Frequently Asked Questions

What is the IUPAC name of N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3-methyl-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3-methyl-1,2-oxazole-5-carboxamide (CID 107800749) is N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3-methyl-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3-methyl-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3-methyl-1,2-oxazole-5-carboxamide is Cc1cc(C(=O)Nc2cccc(C)c2/C(N)=N/O)on1.
What is the InChIKey of N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3-methyl-1,2-oxazole-5-carboxamide?
The InChIKey is YSCYBPOHWZSUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-7-4-3-5-9(11(7)12(14)16-19)15-13(18)10-6-8(2)17-20-10/h3-6,19H,1-2H3,(H2,14,16)(H,15,18).
What are the key properties of N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3-methyl-1,2-oxazole-5-carboxamide?
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3-methyl-1,2-oxazole-5-carboxamide has a molecular weight of 274.28 g/mol, XLogP of 1.64, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3-methyl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 107800749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).