[2-(benzylamino)-2-[5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl]propyl] benzoate

C27H25N3O3 — CID 72707558

IUPAC[2-(benzylamino)-2-[5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl]propyl] benzoate
SMILESCC(COC(=O)c1ccccc1)(NCc1ccccc1)c1nnc(/C=C/c2ccccc2)o1
InChIInChI=1S/C27H25N3O3/c1-27(28-19-22-13-7-3-8-14-22,20-32-25(31)23-15-9-4-10-16-23)26-30-29-24(33-26)18-17-21-11-5-2-6-12-21/h2-18,28H,19-20H2,1H3/b18-17+
InChIKeyPHTPKBKPIMJXMA-ISLYRVAYSA-N
MW439.52 g/mol
LogP5.10
Rot. Bonds9

About [2-(benzylamino)-2-[5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl]propyl] benzoate

[2-(benzylamino)-2-[5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl]propyl] benzoate (PubChem CID 72707558) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is [2-(benzylamino)-2-[5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl]propyl] benzoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-[5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl]propyl] benzoate
PubChem CID72707558
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name[2-(benzylamino)-2-[5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl]propyl] benzoate
SMILESCC(COC(=O)c1ccccc1)(NCc1ccccc1)c1nnc(/C=C/c2ccccc2)o1
InChIInChI=1S/C27H25N3O3/c1-27(28-19-22-13-7-3-8-14-22,20-32-25(31)23-15-9-4-10-16-23)26-30-29-24(33-26)18-17-21-11-5-2-6-12-21/h2-18,28H,19-20H2,1H3/b18-17+
InChIKeyPHTPKBKPIMJXMA-ISLYRVAYSA-N
XLogP5.10
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(benzylamino)-2-[5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl]propyl] benzoate with MolForge

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Related Compounds

2-[(Z)-2-[4-[(Z)-2-phenylethenyl]phenyl]ethenyl]-5-(trichloromethyl)-1,3,4-oxadiazole
CID 154525170
[2-(hydroxymethyl)-2-methyl-3-(methylamino)propyl] benzoate
CID 10705042
methyl 5-methyl-2-(2-phenylethenyl)-1,3-oxazole-4-carboxylate
CID 139896442
[2-(hydroxymethyl)-2-methylbutyl] benzoate
CID 59806553
[(2R)-2-benzyl-2-chloro-3-hydroxypropyl] benzoate
CID 132545869
(2-methoxy-2-oxoethyl) 4-[(E)-2-phenylethenyl]benzoate
CID 50887944
methyl 2-(benzylamino)-2-methylpropanoate
CID 12707382
ethyl carbamate;stilbene
CID 175156091
[2-hydroxy-2-(hydroxymethyl)pent-3-enyl] benzoate
CID 74437438
2,2,2-trihydroxyethyl benzoate
CID 150026963
(5-benzoyloxy-4,4-dimethylpentyl) benzoate
CID 23125881
benzyl 5-tert-butyl-1,3,4-oxadiazole-2-carboxylate
CID 139483469

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-[5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl]propyl] benzoate?
The IUPAC name of [2-(benzylamino)-2-[5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl]propyl] benzoate (CID 72707558) is [2-(benzylamino)-2-[5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl]propyl] benzoate.
What is the SMILES notation for [2-(benzylamino)-2-[5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl]propyl] benzoate?
The canonical SMILES for [2-(benzylamino)-2-[5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl]propyl] benzoate is CC(COC(=O)c1ccccc1)(NCc1ccccc1)c1nnc(/C=C/c2ccccc2)o1.
What is the InChIKey of [2-(benzylamino)-2-[5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl]propyl] benzoate?
The InChIKey is PHTPKBKPIMJXMA-ISLYRVAYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-27(28-19-22-13-7-3-8-14-22,20-32-25(31)23-15-9-4-10-16-23)26-30-29-24(33-26)18-17-21-11-5-2-6-12-21/h2-18,28H,19-20H2,1H3/b18-17+.
What are the key properties of [2-(benzylamino)-2-[5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl]propyl] benzoate?
[2-(benzylamino)-2-[5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl]propyl] benzoate has a molecular weight of 439.52 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-[5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl]propyl] benzoate is sourced from PubChem (CID 72707558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).