[[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-phenylcarbonimidoyl]amino] 4-methylbenzoate

C17H15N5O3 — CID 4653981

IUPAC[[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-phenylcarbonimidoyl]amino] 4-methylbenzoate
SMILESCc1ccc(C(=O)ON/C(=N/c2ccccc2)c2nonc2N)cc1
InChIInChI=1S/C17H15N5O3/c1-11-7-9-12(10-8-11)17(23)24-22-16(14-15(18)21-25-20-14)19-13-5-3-2-4-6-13/h2-10H,1H3,(H2,18,21)(H,19,22)
InChIKeyUKUHUOHQWGQHQE-UHFFFAOYSA-N
MW337.34 g/mol
LogP2.40
Rot. Bonds3

About [[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-phenylcarbonimidoyl]amino] 4-methylbenzoate

[[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-phenylcarbonimidoyl]amino] 4-methylbenzoate (PubChem CID 4653981) has the molecular formula C17H15N5O3 and a molecular weight of 337.34 g/mol. Its IUPAC name is [[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-phenylcarbonimidoyl]amino] 4-methylbenzoate.

Molecular Properties

Compound Name[[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-phenylcarbonimidoyl]amino] 4-methylbenzoate
PubChem CID4653981
Molecular FormulaC17H15N5O3
Molecular Weight337.34 g/mol
Exact Mass337.12
IUPAC Name[[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-phenylcarbonimidoyl]amino] 4-methylbenzoate
SMILESCc1ccc(C(=O)ON/C(=N/c2ccccc2)c2nonc2N)cc1
InChIInChI=1S/C17H15N5O3/c1-11-7-9-12(10-8-11)17(23)24-22-16(14-15(18)21-25-20-14)19-13-5-3-2-4-6-13/h2-10H,1H3,(H2,18,21)(H,19,22)
InChIKeyUKUHUOHQWGQHQE-UHFFFAOYSA-N
XLogP2.40
TPSA115.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(4-methylphenyl)carbonimidoyl]amino] 4-methylbenzoate
CID 3796387
[[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(4-methylphenyl)carbonimidoyl]amino] acetate
CID 3345650
4-amino-N-benzhydryloxy-N'-(4-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide
CID 4184275
4-amino-N'-phenyl-N-phenylmethoxy-1,2,5-oxadiazole-3-carboximidamide
CID 30023841
(Z)-3-(4-amino-1,2,5-oxadiazole-3-carboximidoyl)-4-hydroxy-4-phenylbut-3-en-2-one
CID 137315591
4-amino-N-(2-benzamidoethyl)-1,2,5-oxadiazole-3-carboxamide
CID 4316930
4-amino-N-hydroxy-N'-(3-propan-2-ylphenyl)-1,2,5-oxadiazole-3-carboximidamide
CID 135936842
methanol;methyl 4-methylbenzoate;toluene
CID 142226695
[(E)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-fluorobenzoate
CID 6264956
benzyl 4-[(4-methylphenyl)diazenyl]benzoate
CID 155439607
[(Z)-[(4-amino-1,2,5-oxadiazol-3-yl)-morpholin-4-ylmethylidene]amino] benzoate
CID 6368557
(4-methoxycarbonylphenyl)-(4-methylphenyl)-phenylsulfanium
CID 164747030

Frequently Asked Questions

What is the IUPAC name of [[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-phenylcarbonimidoyl]amino] 4-methylbenzoate?
The IUPAC name of [[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-phenylcarbonimidoyl]amino] 4-methylbenzoate (CID 4653981) is [[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-phenylcarbonimidoyl]amino] 4-methylbenzoate.
What is the SMILES notation for [[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-phenylcarbonimidoyl]amino] 4-methylbenzoate?
The canonical SMILES for [[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-phenylcarbonimidoyl]amino] 4-methylbenzoate is Cc1ccc(C(=O)ON/C(=N/c2ccccc2)c2nonc2N)cc1.
What is the InChIKey of [[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-phenylcarbonimidoyl]amino] 4-methylbenzoate?
The InChIKey is UKUHUOHQWGQHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3/c1-11-7-9-12(10-8-11)17(23)24-22-16(14-15(18)21-25-20-14)19-13-5-3-2-4-6-13/h2-10H,1H3,(H2,18,21)(H,19,22).
What are the key properties of [[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-phenylcarbonimidoyl]amino] 4-methylbenzoate?
[[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-phenylcarbonimidoyl]amino] 4-methylbenzoate has a molecular weight of 337.34 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-phenylcarbonimidoyl]amino] 4-methylbenzoate is sourced from PubChem (CID 4653981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).