[3-[[4-[3-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methylamino]cyclobutyl] formate

C24H27N3O3 — CID 87529920

IUPAC[3-[[4-[3-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methylamino]cyclobutyl] formate
SMILESCC(C)Cc1ccc(-c2noc(-c3ccc(CNC4CC(OC=O)C4)cc3)n2)cc1
InChIInChI=1S/C24H27N3O3/c1-16(2)11-17-3-7-19(8-4-17)23-26-24(30-27-23)20-9-5-18(6-10-20)14-25-21-12-22(13-21)29-15-28/h3-10,15-16,21-22,25H,11-14H2,1-2H3
InChIKeyOPYSPPXJUCZTMX-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.40
Rot. Bonds9

About [3-[[4-[3-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methylamino]cyclobutyl] formate

[3-[[4-[3-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methylamino]cyclobutyl] formate (PubChem CID 87529920) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is [3-[[4-[3-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methylamino]cyclobutyl] formate.

Molecular Properties

Compound Name[3-[[4-[3-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methylamino]cyclobutyl] formate
PubChem CID87529920
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name[3-[[4-[3-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methylamino]cyclobutyl] formate
SMILESCC(C)Cc1ccc(-c2noc(-c3ccc(CNC4CC(OC=O)C4)cc3)n2)cc1
InChIInChI=1S/C24H27N3O3/c1-16(2)11-17-3-7-19(8-4-17)23-26-24(30-27-23)20-9-5-18(6-10-20)14-25-21-12-22(13-21)29-15-28/h3-10,15-16,21-22,25H,11-14H2,1-2H3
InChIKeyOPYSPPXJUCZTMX-UHFFFAOYSA-N
XLogP4.40
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-[3-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methylamino]cyclobutyl] formate?
The IUPAC name of [3-[[4-[3-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methylamino]cyclobutyl] formate (CID 87529920) is [3-[[4-[3-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methylamino]cyclobutyl] formate.
What is the SMILES notation for [3-[[4-[3-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methylamino]cyclobutyl] formate?
The canonical SMILES for [3-[[4-[3-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methylamino]cyclobutyl] formate is CC(C)Cc1ccc(-c2noc(-c3ccc(CNC4CC(OC=O)C4)cc3)n2)cc1.
What is the InChIKey of [3-[[4-[3-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methylamino]cyclobutyl] formate?
The InChIKey is OPYSPPXJUCZTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-16(2)11-17-3-7-19(8-4-17)23-26-24(30-27-23)20-9-5-18(6-10-20)14-25-21-12-22(13-21)29-15-28/h3-10,15-16,21-22,25H,11-14H2,1-2H3.
What are the key properties of [3-[[4-[3-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methylamino]cyclobutyl] formate?
[3-[[4-[3-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methylamino]cyclobutyl] formate has a molecular weight of 405.50 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[3-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methylamino]cyclobutyl] formate is sourced from PubChem (CID 87529920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).