1-[5-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine

C17H23N3O2 — CID 120859398

IUPAC1-[5-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
SMILESCc1cc(OCc2nc(C3(N)CCC3)no2)ccc1C(C)C
InChIInChI=1S/C17H23N3O2/c1-11(2)14-6-5-13(9-12(14)3)21-10-15-19-16(20-22-15)17(18)7-4-8-17/h5-6,9,11H,4,7-8,10,18H2,1-3H3
InChIKeySQNJFWZCYUVEQU-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.42
Rot. Bonds5

About 1-[5-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine

1-[5-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine (PubChem CID 120859398) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-[5-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[5-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
PubChem CID120859398
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name1-[5-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
SMILESCc1cc(OCc2nc(C3(N)CCC3)no2)ccc1C(C)C
InChIInChI=1S/C17H23N3O2/c1-11(2)14-6-5-13(9-12(14)3)21-10-15-19-16(20-22-15)17(18)7-4-8-17/h5-6,9,11H,4,7-8,10,18H2,1-3H3
InChIKeySQNJFWZCYUVEQU-UHFFFAOYSA-N
XLogP3.42
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The IUPAC name of 1-[5-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine (CID 120859398) is 1-[5-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine.
What is the SMILES notation for 1-[5-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The canonical SMILES for 1-[5-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine is Cc1cc(OCc2nc(C3(N)CCC3)no2)ccc1C(C)C.
What is the InChIKey of 1-[5-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The InChIKey is SQNJFWZCYUVEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-11(2)14-6-5-13(9-12(14)3)21-10-15-19-16(20-22-15)17(18)7-4-8-17/h5-6,9,11H,4,7-8,10,18H2,1-3H3.
What are the key properties of 1-[5-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
1-[5-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine has a molecular weight of 301.39 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3-methyl-4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 120859398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).