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

C18H17N5O3 — CID 3796387

IUPAC[[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(4-methylphenyl)carbonimidoyl]amino] 4-methylbenzoate
SMILESCc1ccc(/N=C(/NOC(=O)c2ccc(C)cc2)c2nonc2N)cc1
InChIInChI=1S/C18H17N5O3/c1-11-3-7-13(8-4-11)18(24)25-23-17(15-16(19)22-26-21-15)20-14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H2,19,22)(H,20,23)
InChIKeyOKIVDBFBKXSUEM-UHFFFAOYSA-N
MW351.37 g/mol
LogP2.71
Rot. Bonds3

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

[[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(4-methylphenyl)carbonimidoyl]amino] 4-methylbenzoate (PubChem CID 3796387) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is [[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(4-methylphenyl)carbonimidoyl]amino] 4-methylbenzoate.

Molecular Properties

Compound Name[[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(4-methylphenyl)carbonimidoyl]amino] 4-methylbenzoate
PubChem CID3796387
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name[[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(4-methylphenyl)carbonimidoyl]amino] 4-methylbenzoate
SMILESCc1ccc(/N=C(/NOC(=O)c2ccc(C)cc2)c2nonc2N)cc1
InChIInChI=1S/C18H17N5O3/c1-11-3-7-13(8-4-11)18(24)25-23-17(15-16(19)22-26-21-15)20-14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H2,19,22)(H,20,23)
InChIKeyOKIVDBFBKXSUEM-UHFFFAOYSA-N
XLogP2.71
TPSA115.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.71
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-phenylcarbonimidoyl]amino] 4-methylbenzoate
CID 4653981
[[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'-(4-methylphenyl)-N-[(2-nitrophenyl)methoxy]-1,2,5-oxadiazole-3-carboximidamide
CID 3108790
4-amino-N-methyl-N-(4-methylphenyl)-1,2,5-oxadiazole-3-carboxamide
CID 62688016
[(E)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-fluorobenzoate
CID 6264956
4-amino-N-[1-(4-methylphenyl)propyl]-1,2,5-oxadiazole-3-carboxamide
CID 62687239
[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzoate
CID 88874518
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
N-[1-(4-acetamidophenyl)ethylideneamino]-4-amino-1,2,5-oxadiazole-3-carboxamide
CID 781433
ethyl 4-[[1,2-diamino-2-(4-ethoxycarbonylphenyl)iminoethylidene]amino]benzoate
CID 6341789

Frequently Asked Questions

What is the IUPAC name of [[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(4-methylphenyl)carbonimidoyl]amino] 4-methylbenzoate?
The IUPAC name of [[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(4-methylphenyl)carbonimidoyl]amino] 4-methylbenzoate (CID 3796387) is [[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(4-methylphenyl)carbonimidoyl]amino] 4-methylbenzoate.
What is the SMILES notation for [[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(4-methylphenyl)carbonimidoyl]amino] 4-methylbenzoate?
The canonical SMILES for [[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(4-methylphenyl)carbonimidoyl]amino] 4-methylbenzoate is Cc1ccc(/N=C(/NOC(=O)c2ccc(C)cc2)c2nonc2N)cc1.
What is the InChIKey of [[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(4-methylphenyl)carbonimidoyl]amino] 4-methylbenzoate?
The InChIKey is OKIVDBFBKXSUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-11-3-7-13(8-4-11)18(24)25-23-17(15-16(19)22-26-21-15)20-14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H2,19,22)(H,20,23).
What are the key properties of [[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(4-methylphenyl)carbonimidoyl]amino] 4-methylbenzoate?
[[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-(4-methylphenyl)carbonimidoyl]amino] 4-methylbenzoate has a molecular weight of 351.37 g/mol, XLogP of 2.71, 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-(4-methylphenyl)carbonimidoyl]amino] 4-methylbenzoate is sourced from PubChem (CID 3796387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).