4-amino-N-benzhydryloxy-N'-(4-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide

C23H21N5O2 — CID 4184275

IUPAC4-amino-N-benzhydryloxy-N'-(4-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide
SMILESCc1ccc(/N=C(\NOC(c2ccccc2)c2ccccc2)c2nonc2N)cc1
InChIInChI=1S/C23H21N5O2/c1-16-12-14-19(15-13-16)25-23(20-22(24)27-30-26-20)28-29-21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,21H,1H3,(H2,24,27)(H,25,28)
InChIKeyLCIOFNAVVLCGTR-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.35
Rot. Bonds6

About 4-amino-N-benzhydryloxy-N'-(4-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide

4-amino-N-benzhydryloxy-N'-(4-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 4184275) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is 4-amino-N-benzhydryloxy-N'-(4-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-amino-N-benzhydryloxy-N'-(4-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide
PubChem CID4184275
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Name4-amino-N-benzhydryloxy-N'-(4-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide
SMILESCc1ccc(/N=C(\NOC(c2ccccc2)c2ccccc2)c2nonc2N)cc1
InChIInChI=1S/C23H21N5O2/c1-16-12-14-19(15-13-16)25-23(20-22(24)27-30-26-20)28-29-21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,21H,1H3,(H2,24,27)(H,25,28)
InChIKeyLCIOFNAVVLCGTR-UHFFFAOYSA-N
XLogP4.35
TPSA98.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.35
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-benzhydryloxy-N'-(4-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-amino-N-benzhydryloxy-N'-(4-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide (CID 4184275) is 4-amino-N-benzhydryloxy-N'-(4-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-amino-N-benzhydryloxy-N'-(4-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-amino-N-benzhydryloxy-N'-(4-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide is Cc1ccc(/N=C(\NOC(c2ccccc2)c2ccccc2)c2nonc2N)cc1.
What is the InChIKey of 4-amino-N-benzhydryloxy-N'-(4-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is LCIOFNAVVLCGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2/c1-16-12-14-19(15-13-16)25-23(20-22(24)27-30-26-20)28-29-21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,21H,1H3,(H2,24,27)(H,25,28).
What are the key properties of 4-amino-N-benzhydryloxy-N'-(4-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide?
4-amino-N-benzhydryloxy-N'-(4-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 399.45 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-benzhydryloxy-N'-(4-methylphenyl)-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 4184275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).