N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-5-methyl-1,2-oxazole-3-carboxamide

C13H14N4O4 — CID 104849872

IUPACN-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCOc1cc(/C(N)=N/O)ccc1NC(=O)c1cc(C)on1
InChIInChI=1S/C13H14N4O4/c1-7-5-10(17-21-7)13(18)15-9-4-3-8(12(14)16-19)6-11(9)20-2/h3-6,19H,1-2H3,(H2,14,16)(H,15,18)
InChIKeyDGTAPJWUWCFJHU-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.34
Rot. Bonds4

About N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-5-methyl-1,2-oxazole-3-carboxamide

N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 104849872) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID104849872
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC NameN-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCOc1cc(/C(N)=N/O)ccc1NC(=O)c1cc(C)on1
InChIInChI=1S/C13H14N4O4/c1-7-5-10(17-21-7)13(18)15-9-4-3-8(12(14)16-19)6-11(9)20-2/h3-6,19H,1-2H3,(H2,14,16)(H,15,18)
InChIKeyDGTAPJWUWCFJHU-UHFFFAOYSA-N
XLogP1.34
TPSA122.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

5-chloro-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]furan-2-carboxamide
CID 106689373
2-bromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]furan-3-carboxamide
CID 106855807
N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-2-methylpropanamide
CID 113460435
N-[2-(2-amino-2-hydroxyiminoethoxy)phenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 77113421
N-(5-acetamido-2-methoxyphenyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 17417372
4-N-(2,4-dimethoxyphenyl)-2-N-(5-methyl-1,2-oxazol-3-yl)pyridine-2,4-dicarboxamide
CID 109093166
N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-5-methyloxolane-3-carboxamide
CID 114827095
5-methoxy-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]benzoic acid
CID 78980914
N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-2-methylcyclopentane-1-carboxamide
CID 107182858
1-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-3-(oxolan-3-yl)urea
CID 104849955
4-(dimethylsulfamoylamino)-N'-hydroxy-3-methoxybenzenecarboximidamide
CID 104849976
3-fluoro-4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]benzoic acid
CID 55159058

Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-5-methyl-1,2-oxazole-3-carboxamide (CID 104849872) is N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-5-methyl-1,2-oxazole-3-carboxamide is COc1cc(/C(N)=N/O)ccc1NC(=O)c1cc(C)on1.
What is the InChIKey of N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is DGTAPJWUWCFJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-7-5-10(17-21-7)13(18)15-9-4-3-8(12(14)16-19)6-11(9)20-2/h3-6,19H,1-2H3,(H2,14,16)(H,15,18).
What are the key properties of N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 290.28 g/mol, XLogP of 1.34, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methoxyphenyl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 104849872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).