N-(3-methylphenyl)-5-[(4-phenylphenoxy)methyl]-1,3,4-oxadiazol-2-amine

C22H19N3O2 — CID 3079557

IUPACN-(3-methylphenyl)-5-[(4-phenylphenoxy)methyl]-1,3,4-oxadiazol-2-amine
SMILESCc1cccc(Nc2nnc(COc3ccc(-c4ccccc4)cc3)o2)c1
InChIInChI=1S/C22H19N3O2/c1-16-6-5-9-19(14-16)23-22-25-24-21(27-22)15-26-20-12-10-18(11-13-20)17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,23,25)
InChIKeyZXQMWSDONKHCQV-UHFFFAOYSA-N
MW357.41 g/mol
LogP5.37
Rot. Bonds6

About N-(3-methylphenyl)-5-[(4-phenylphenoxy)methyl]-1,3,4-oxadiazol-2-amine

N-(3-methylphenyl)-5-[(4-phenylphenoxy)methyl]-1,3,4-oxadiazol-2-amine (PubChem CID 3079557) has the molecular formula C22H19N3O2 and a molecular weight of 357.41 g/mol. Its IUPAC name is N-(3-methylphenyl)-5-[(4-phenylphenoxy)methyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-(3-methylphenyl)-5-[(4-phenylphenoxy)methyl]-1,3,4-oxadiazol-2-amine
PubChem CID3079557
Molecular FormulaC22H19N3O2
Molecular Weight357.41 g/mol
Exact Mass357.15
IUPAC NameN-(3-methylphenyl)-5-[(4-phenylphenoxy)methyl]-1,3,4-oxadiazol-2-amine
SMILESCc1cccc(Nc2nnc(COc3ccc(-c4ccccc4)cc3)o2)c1
InChIInChI=1S/C22H19N3O2/c1-16-6-5-9-19(14-16)23-22-25-24-21(27-22)15-26-20-12-10-18(11-13-20)17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,23,25)
InChIKeyZXQMWSDONKHCQV-UHFFFAOYSA-N
XLogP5.37
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.41
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-5-[(4-phenylphenoxy)methyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-(3-methylphenyl)-5-[(4-phenylphenoxy)methyl]-1,3,4-oxadiazol-2-amine (CID 3079557) is N-(3-methylphenyl)-5-[(4-phenylphenoxy)methyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-(3-methylphenyl)-5-[(4-phenylphenoxy)methyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-(3-methylphenyl)-5-[(4-phenylphenoxy)methyl]-1,3,4-oxadiazol-2-amine is Cc1cccc(Nc2nnc(COc3ccc(-c4ccccc4)cc3)o2)c1.
What is the InChIKey of N-(3-methylphenyl)-5-[(4-phenylphenoxy)methyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is ZXQMWSDONKHCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2/c1-16-6-5-9-19(14-16)23-22-25-24-21(27-22)15-26-20-12-10-18(11-13-20)17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,23,25).
What are the key properties of N-(3-methylphenyl)-5-[(4-phenylphenoxy)methyl]-1,3,4-oxadiazol-2-amine?
N-(3-methylphenyl)-5-[(4-phenylphenoxy)methyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 357.41 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-5-[(4-phenylphenoxy)methyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 3079557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).