4-iodo-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline

C13H14IN3O2 — CID 116701426

IUPAC4-iodo-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOC1(c2noc(-c3cc(I)ccc3N)n2)CCC1
InChIInChI=1S/C13H14IN3O2/c1-18-13(5-2-6-13)12-16-11(19-17-12)9-7-8(14)3-4-10(9)15/h3-4,7H,2,5-6,15H2,1H3
InChIKeyWGFICSVGBDMRFS-UHFFFAOYSA-N
MW371.18 g/mol
LogP2.95
Rot. Bonds3

About 4-iodo-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline

4-iodo-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 116701426) has the molecular formula C13H14IN3O2 and a molecular weight of 371.18 g/mol. Its IUPAC name is 4-iodo-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4-iodo-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID116701426
Molecular FormulaC13H14IN3O2
Molecular Weight371.18 g/mol
Exact Mass371.01
IUPAC Name4-iodo-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOC1(c2noc(-c3cc(I)ccc3N)n2)CCC1
InChIInChI=1S/C13H14IN3O2/c1-18-13(5-2-6-13)12-16-11(19-17-12)9-7-8(14)3-4-10(9)15/h3-4,7H,2,5-6,15H2,1H3
InChIKeyWGFICSVGBDMRFS-UHFFFAOYSA-N
XLogP2.95
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.18
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-iodo-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116701438
5-chloro-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116701313
2-amino-6-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136954546
3-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 116701543
5-bromo-2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]aniline
CID 104609673
4-fluoro-3-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116701424
2-bromo-5-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107813828
4-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 116741607
2-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116742047
5-chloro-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136857835
4-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]aniline
CID 104609706
6-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 116701531

Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4-iodo-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline (CID 116701426) is 4-iodo-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4-iodo-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4-iodo-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline is COC1(c2noc(-c3cc(I)ccc3N)n2)CCC1.
What is the InChIKey of 4-iodo-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is WGFICSVGBDMRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14IN3O2/c1-18-13(5-2-6-13)12-16-11(19-17-12)9-7-8(14)3-4-10(9)15/h3-4,7H,2,5-6,15H2,1H3.
What are the key properties of 4-iodo-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline?
4-iodo-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 371.18 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 116701426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).