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

C23H25N3O3 — CID 174585216

IUPAC[3-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]cyclobutyl] formate
SMILESCC(C)Cc1ccc(-c2nc(-c3ccc(NC4CC(OC=O)C4)cc3)no2)cc1
InChIInChI=1S/C23H25N3O3/c1-15(2)11-16-3-5-18(6-4-16)23-25-22(26-29-23)17-7-9-19(10-8-17)24-20-12-21(13-20)28-14-27/h3-10,14-15,20-21,24H,11-13H2,1-2H3
InChIKeyJNFDVGNIVUMJDV-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.72
Rot. Bonds8

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

[3-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]cyclobutyl] formate (PubChem CID 174585216) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is [3-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]cyclobutyl] formate.

Molecular Properties

Compound Name[3-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]cyclobutyl] formate
PubChem CID174585216
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name[3-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]cyclobutyl] formate
SMILESCC(C)Cc1ccc(-c2nc(-c3ccc(NC4CC(OC=O)C4)cc3)no2)cc1
InChIInChI=1S/C23H25N3O3/c1-15(2)11-16-3-5-18(6-4-16)23-25-22(26-29-23)17-7-9-19(10-8-17)24-20-12-21(13-20)28-14-27/h3-10,14-15,20-21,24H,11-13H2,1-2H3
InChIKeyJNFDVGNIVUMJDV-UHFFFAOYSA-N
XLogP4.72
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[[4-[3-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methylamino]cyclobutyl] formate
CID 87529920
1-[4-[3-[4-[[(3-formyloxycyclobutyl)amino]methyl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]ethanesulfinate
CID 174570282
[3-[[3-chloro-4-[5-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobutyl] formate
CID 175262724
(cyclobutylamino)methyl [4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanesulfonate;formic acid
CID 158325207
fluoro-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol
CID 141345284
[1-carboxyoxy-3-[methyl-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]cyclobutyl] hydrogen carbonate
CID 90450096
1-methyl-4-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 71034738
3-[[2-fluoro-4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobutane-1-carboxylic acid
CID 139266790
2-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2H-azete-1-carboxylic acid
CID 141345288
3-[[5-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobutane-1-carboxylic acid
CID 24895474
[4-carboxyoxy-1-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate
CID 90450339
dioxomanganese;4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]benzaldehyde;[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol;oxolane
CID 157117394

Frequently Asked Questions

What is the IUPAC name of [3-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]cyclobutyl] formate?
The IUPAC name of [3-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]cyclobutyl] formate (CID 174585216) is [3-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]cyclobutyl] formate.
What is the SMILES notation for [3-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]cyclobutyl] formate?
The canonical SMILES for [3-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]cyclobutyl] formate is CC(C)Cc1ccc(-c2nc(-c3ccc(NC4CC(OC=O)C4)cc3)no2)cc1.
What is the InChIKey of [3-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]cyclobutyl] formate?
The InChIKey is JNFDVGNIVUMJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-15(2)11-16-3-5-18(6-4-16)23-25-22(26-29-23)17-7-9-19(10-8-17)24-20-12-21(13-20)28-14-27/h3-10,14-15,20-21,24H,11-13H2,1-2H3.
What are the key properties of [3-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]cyclobutyl] formate?
[3-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]cyclobutyl] formate has a molecular weight of 391.47 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]cyclobutyl] formate is sourced from PubChem (CID 174585216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).