3-[[4-[5-(4-cyclohexylphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methylamino]benzoic acid

C28H29N3O3 — CID 91158594

IUPAC3-[[4-[5-(4-cyclohexylphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methylamino]benzoic acid
SMILESO=C(O)c1cccc(NCc2ccc(C3=NC(c4ccc(C5CCCCC5)cc4)ON3)cc2)c1
InChIInChI=1S/C28H29N3O3/c32-28(33)24-7-4-8-25(17-24)29-18-19-9-11-22(12-10-19)26-30-27(34-31-26)23-15-13-21(14-16-23)20-5-2-1-3-6-20/h4,7-17,20,27,29H,1-3,5-6,18H2,(H,30,31)(H,32,33)
InChIKeyVEJFZLKUTSTUJZ-UHFFFAOYSA-N
MW455.56 g/mol
LogP6.02
Rot. Bonds7

About 3-[[4-[5-(4-cyclohexylphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methylamino]benzoic acid

3-[[4-[5-(4-cyclohexylphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methylamino]benzoic acid (PubChem CID 91158594) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 3-[[4-[5-(4-cyclohexylphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name3-[[4-[5-(4-cyclohexylphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methylamino]benzoic acid
PubChem CID91158594
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name3-[[4-[5-(4-cyclohexylphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methylamino]benzoic acid
SMILESO=C(O)c1cccc(NCc2ccc(C3=NC(c4ccc(C5CCCCC5)cc4)ON3)cc2)c1
InChIInChI=1S/C28H29N3O3/c32-28(33)24-7-4-8-25(17-24)29-18-19-9-11-22(12-10-19)26-30-27(34-31-26)23-15-13-21(14-16-23)20-5-2-1-3-6-20/h4,7-17,20,27,29H,1-3,5-6,18H2,(H,30,31)(H,32,33)
InChIKeyVEJFZLKUTSTUJZ-UHFFFAOYSA-N
XLogP6.02
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[5-(4-cyclohexylphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methylamino]benzoic acid 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

3-Benzamido-5-(4-piperidin-4-ylphenyl)benzoic acid
CID 155526332
US9205085, Msx-214
CID 89957222
3-Fluoro-5-[(4-phenylphenyl)methylamino]benzoic acid
CID 171344014
3-[[4-(4-Fluorophenyl)phenyl]methylamino]benzoic acid
CID 171348854
4-(((2-Oxo-7-(4-vinylphenyl)-1,2-dihydroquinazolin-4-yl)amino)methyl)benzoic acid
CID 177896277
[(E)-3-anilino-2-(4-carboxyphenyl)prop-2-enylidene]-phenylazanium
CID 20732888
4-[(E)-1-anilino-3-phenyliminoprop-1-en-2-yl]benzoic acid
CID 20732889
2-[3-[(4-Carbamimidoylanilino)methyl]phenyl]-5-methylbenzoic acid
CID 20826178
2-[2-[(4-Carbamimidoylanilino)methyl]phenyl]benzoic acid
CID 22626345
2-[3-[(4-Carbamimidoylanilino)methyl]naphthalen-2-yl]benzoic acid
CID 22626570
5-(Dimethylamino)-2-[[4-(dimethylamino)phenyl]-[4-[(4-ethylphenyl)methylamino]phenyl]methyl]benzoic acid
CID 57036967
3-[[N-(3,3-diphenylpropyl)-N'-methylcarbamimidoyl]amino]benzoic acid
CID 59729007

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-(4-cyclohexylphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methylamino]benzoic acid?
The IUPAC name of 3-[[4-[5-(4-cyclohexylphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methylamino]benzoic acid (CID 91158594) is 3-[[4-[5-(4-cyclohexylphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methylamino]benzoic acid.
What is the SMILES notation for 3-[[4-[5-(4-cyclohexylphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methylamino]benzoic acid?
The canonical SMILES for 3-[[4-[5-(4-cyclohexylphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methylamino]benzoic acid is O=C(O)c1cccc(NCc2ccc(C3=NC(c4ccc(C5CCCCC5)cc4)ON3)cc2)c1.
What is the InChIKey of 3-[[4-[5-(4-cyclohexylphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methylamino]benzoic acid?
The InChIKey is VEJFZLKUTSTUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c32-28(33)24-7-4-8-25(17-24)29-18-19-9-11-22(12-10-19)26-30-27(34-31-26)23-15-13-21(14-16-23)20-5-2-1-3-6-20/h4,7-17,20,27,29H,1-3,5-6,18H2,(H,30,31)(H,32,33).
What are the key properties of 3-[[4-[5-(4-cyclohexylphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methylamino]benzoic acid?
3-[[4-[5-(4-cyclohexylphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methylamino]benzoic acid has a molecular weight of 455.56 g/mol, XLogP of 6.02, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-(4-cyclohexylphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methylamino]benzoic acid is sourced from PubChem (CID 91158594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).