N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N,3-dimethyl-1,2-oxazole-5-carboxamide

C13H14N4O3 — CID 76932829

IUPACN-[3-(N'-hydroxycarbamimidoyl)phenyl]-N,3-dimethyl-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)N(C)c2cccc(C(N)=NO)c2)on1
InChIInChI=1S/C13H14N4O3/c1-8-6-11(20-16-8)13(18)17(2)10-5-3-4-9(7-10)12(14)15-19/h3-7,19H,1-2H3,(H2,14,15)
InChIKeyGKJOHONHHNBONM-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.35
Rot. Bonds3

About N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N,3-dimethyl-1,2-oxazole-5-carboxamide

N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N,3-dimethyl-1,2-oxazole-5-carboxamide (PubChem CID 76932829) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N,3-dimethyl-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(N'-hydroxycarbamimidoyl)phenyl]-N,3-dimethyl-1,2-oxazole-5-carboxamide
PubChem CID76932829
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC NameN-[3-(N'-hydroxycarbamimidoyl)phenyl]-N,3-dimethyl-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)N(C)c2cccc(C(N)=NO)c2)on1
InChIInChI=1S/C13H14N4O3/c1-8-6-11(20-16-8)13(18)17(2)10-5-3-4-9(7-10)12(14)15-19/h3-7,19H,1-2H3,(H2,14,15)
InChIKeyGKJOHONHHNBONM-UHFFFAOYSA-N
XLogP1.35
TPSA104.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.35
H-Bond Donors ≤ 52
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]-N,5-dimethylfuran-2-carboxamide
CID 76932906
N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylbenzamide
CID 76932856
3-hydroxy-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylbenzamide
CID 76979219
3-fluoro-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylbenzamide
CID 76932851
N-[3-(N'-hydroxycarbamimidoyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 76930098
N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 76982250
5-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-methylpyridine-2-carboxamide
CID 104639481
3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]-N'-hydroxybenzenecarboximidamide
CID 76979499
3-bromo-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylthiophene-2-carboxamide
CID 76932721
3-fluoro-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylpyridine-4-carboxamide
CID 77054805
1-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-methyl-3-propan-2-ylurea
CID 76979261
N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methyloxolane-2-carboxamide
CID 76979502

Frequently Asked Questions

What is the IUPAC name of N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N,3-dimethyl-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N,3-dimethyl-1,2-oxazole-5-carboxamide (CID 76932829) is N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N,3-dimethyl-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N,3-dimethyl-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N,3-dimethyl-1,2-oxazole-5-carboxamide is Cc1cc(C(=O)N(C)c2cccc(C(N)=NO)c2)on1.
What is the InChIKey of N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N,3-dimethyl-1,2-oxazole-5-carboxamide?
The InChIKey is GKJOHONHHNBONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-8-6-11(20-16-8)13(18)17(2)10-5-3-4-9(7-10)12(14)15-19/h3-7,19H,1-2H3,(H2,14,15).
What are the key properties of N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N,3-dimethyl-1,2-oxazole-5-carboxamide?
N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N,3-dimethyl-1,2-oxazole-5-carboxamide has a molecular weight of 274.28 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N,3-dimethyl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 76932829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).