2-(1,3-oxazol-2-ylmethoxy)-4-[(5-phenyl-1H-imidazol-2-yl)methylamino]benzenecarboximidamide

C21H20N6O2 — CID 155568927

IUPAC2-(1,3-oxazol-2-ylmethoxy)-4-[(5-phenyl-1H-imidazol-2-yl)methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCc2ncc(-c3ccccc3)[nH]2)cc1OCc1ncco1
InChIInChI=1S/C21H20N6O2/c22-21(23)16-7-6-15(10-18(16)29-13-20-24-8-9-28-20)25-12-19-26-11-17(27-19)14-4-2-1-3-5-14/h1-11,25H,12-13H2,(H3,22,23)(H,26,27)
InChIKeyPDIQOEGNDMXZEB-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.54
Rot. Bonds8

About 2-(1,3-oxazol-2-ylmethoxy)-4-[(5-phenyl-1H-imidazol-2-yl)methylamino]benzenecarboximidamide

2-(1,3-oxazol-2-ylmethoxy)-4-[(5-phenyl-1H-imidazol-2-yl)methylamino]benzenecarboximidamide (PubChem CID 155568927) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-(1,3-oxazol-2-ylmethoxy)-4-[(5-phenyl-1H-imidazol-2-yl)methylamino]benzenecarboximidamide.

Molecular Properties

Compound Name2-(1,3-oxazol-2-ylmethoxy)-4-[(5-phenyl-1H-imidazol-2-yl)methylamino]benzenecarboximidamide
PubChem CID155568927
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Name2-(1,3-oxazol-2-ylmethoxy)-4-[(5-phenyl-1H-imidazol-2-yl)methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCc2ncc(-c3ccccc3)[nH]2)cc1OCc1ncco1
InChIInChI=1S/C21H20N6O2/c22-21(23)16-7-6-15(10-18(16)29-13-20-24-8-9-28-20)25-12-19-26-11-17(27-19)14-4-2-1-3-5-14/h1-11,25H,12-13H2,(H3,22,23)(H,26,27)
InChIKeyPDIQOEGNDMXZEB-UHFFFAOYSA-N
XLogP3.54
TPSA125.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-oxazol-2-ylmethoxy)-4-[(5-phenyl-1H-imidazol-2-yl)methylamino]benzenecarboximidamide?
The IUPAC name of 2-(1,3-oxazol-2-ylmethoxy)-4-[(5-phenyl-1H-imidazol-2-yl)methylamino]benzenecarboximidamide (CID 155568927) is 2-(1,3-oxazol-2-ylmethoxy)-4-[(5-phenyl-1H-imidazol-2-yl)methylamino]benzenecarboximidamide.
What is the SMILES notation for 2-(1,3-oxazol-2-ylmethoxy)-4-[(5-phenyl-1H-imidazol-2-yl)methylamino]benzenecarboximidamide?
The canonical SMILES for 2-(1,3-oxazol-2-ylmethoxy)-4-[(5-phenyl-1H-imidazol-2-yl)methylamino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NCc2ncc(-c3ccccc3)[nH]2)cc1OCc1ncco1.
What is the InChIKey of 2-(1,3-oxazol-2-ylmethoxy)-4-[(5-phenyl-1H-imidazol-2-yl)methylamino]benzenecarboximidamide?
The InChIKey is PDIQOEGNDMXZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c22-21(23)16-7-6-15(10-18(16)29-13-20-24-8-9-28-20)25-12-19-26-11-17(27-19)14-4-2-1-3-5-14/h1-11,25H,12-13H2,(H3,22,23)(H,26,27).
What are the key properties of 2-(1,3-oxazol-2-ylmethoxy)-4-[(5-phenyl-1H-imidazol-2-yl)methylamino]benzenecarboximidamide?
2-(1,3-oxazol-2-ylmethoxy)-4-[(5-phenyl-1H-imidazol-2-yl)methylamino]benzenecarboximidamide has a molecular weight of 388.43 g/mol, XLogP of 3.54, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-oxazol-2-ylmethoxy)-4-[(5-phenyl-1H-imidazol-2-yl)methylamino]benzenecarboximidamide is sourced from PubChem (CID 155568927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).