4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.2]octan-1-amine

C19H25N3O4 — CID 155517714

IUPAC4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.2]octan-1-amine
SMILESCOc1cc(-c2noc(C34CCC(N)(CC3)CC4)n2)cc(OC)c1OC
InChIInChI=1S/C19H25N3O4/c1-23-13-10-12(11-14(24-2)15(13)25-3)16-21-17(26-22-16)18-4-7-19(20,8-5-18)9-6-18/h10-11H,4-9,20H2,1-3H3
InChIKeyIIVVOHTXBDZDQW-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.07
Rot. Bonds5

About 4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.2]octan-1-amine

4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.2]octan-1-amine (PubChem CID 155517714) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.2]octan-1-amine.

Molecular Properties

Compound Name4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.2]octan-1-amine
PubChem CID155517714
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.2]octan-1-amine
SMILESCOc1cc(-c2noc(C34CCC(N)(CC3)CC4)n2)cc(OC)c1OC
InChIInChI=1S/C19H25N3O4/c1-23-13-10-12(11-14(24-2)15(13)25-3)16-21-17(26-22-16)18-4-7-19(20,8-5-18)9-6-18/h10-11H,4-9,20H2,1-3H3
InChIKeyIIVVOHTXBDZDQW-UHFFFAOYSA-N
XLogP3.07
TPSA92.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.2]octan-1-amine 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

2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 23008116
5-phenyl-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 4544688
5-cyclohexyl-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 847024
1-[5-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120856611
5-(4-bromo-1,2-thiazol-3-yl)-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 167840991
5-[(2R,3R)-2-propan-2-yloxolan-3-yl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 124841769
3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 2038164
1-piperidin-1-yl-3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 3809016
4-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-amine
CID 46227182
2-chloro-N-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 42797709
N'-benzyl-N'-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride
CID 120842477
(1R)-1-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104915243

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.2]octan-1-amine?
The IUPAC name of 4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.2]octan-1-amine (CID 155517714) is 4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.2]octan-1-amine.
What is the SMILES notation for 4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.2]octan-1-amine?
The canonical SMILES for 4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.2]octan-1-amine is COc1cc(-c2noc(C34CCC(N)(CC3)CC4)n2)cc(OC)c1OC.
What is the InChIKey of 4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.2]octan-1-amine?
The InChIKey is IIVVOHTXBDZDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-23-13-10-12(11-14(24-2)15(13)25-3)16-21-17(26-22-16)18-4-7-19(20,8-5-18)9-6-18/h10-11H,4-9,20H2,1-3H3.
What are the key properties of 4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.2]octan-1-amine?
4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.2]octan-1-amine has a molecular weight of 359.43 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.2]octan-1-amine is sourced from PubChem (CID 155517714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).