[3-[[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]amino]-2-hydroxypropyl] butanoate

C23H26BrN3O4 — CID 42839104

IUPAC[3-[[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OCC(O)CNC(Cc1ccccc1)c1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C23H26BrN3O4/c1-2-6-21(29)30-15-19(28)14-25-20(13-16-7-4-3-5-8-16)23-26-22(27-31-23)17-9-11-18(24)12-10-17/h3-5,7-12,19-20,25,28H,2,6,13-15H2,1H3
InChIKeyIXKFGUCYAYIVSM-UHFFFAOYSA-N
MW488.38 g/mol
LogP4.08
Rot. Bonds11

About [3-[[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]amino]-2-hydroxypropyl] butanoate

[3-[[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]amino]-2-hydroxypropyl] butanoate (PubChem CID 42839104) has the molecular formula C23H26BrN3O4 and a molecular weight of 488.38 g/mol. Its IUPAC name is [3-[[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]amino]-2-hydroxypropyl] butanoate.

Molecular Properties

Compound Name[3-[[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]amino]-2-hydroxypropyl] butanoate
PubChem CID42839104
Molecular FormulaC23H26BrN3O4
Molecular Weight488.38 g/mol
Exact Mass487.11
IUPAC Name[3-[[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]amino]-2-hydroxypropyl] butanoate
SMILESCCCC(=O)OCC(O)CNC(Cc1ccccc1)c1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C23H26BrN3O4/c1-2-6-21(29)30-15-19(28)14-25-20(13-16-7-4-3-5-8-16)23-26-22(27-31-23)17-9-11-18(24)12-10-17/h3-5,7-12,19-20,25,28H,2,6,13-15H2,1H3
InChIKeyIXKFGUCYAYIVSM-UHFFFAOYSA-N
XLogP4.08
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.38
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [3-[[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]amino]-2-hydroxypropyl] butanoate with MolForge

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Related Compounds

(2R)-1-[[(1S)-2-phenyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol
CID 2502593
[2-hydroxy-3-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl-(2-phenylethyl)amino]propyl] butanoate
CID 42838949
[3-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl-(furan-2-ylmethyl)amino]-2-hydroxypropyl] butanoate
CID 46015539
N-[(1R,2S)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-2-phenylmethoxyacetamide
CID 98370312
tert-butyl N-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]carbamate
CID 74510096
(E)-N-[(1R,2S)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-3-phenylprop-2-enamide
CID 98370304
2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-ol
CID 55220902
(E)-N-[(1R)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-3-phenylprop-2-enamide
CID 97413897
N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-3-phenylprop-2-enamide
CID 171136494
4-methyl-N-[(1S)-2-phenyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 98695111
N-[1-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-3-phenylpropanamide
CID 83284501
3-cyclopentyl-N-[2-phenyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide
CID 42883827

Frequently Asked Questions

What is the IUPAC name of [3-[[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]amino]-2-hydroxypropyl] butanoate?
The IUPAC name of [3-[[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]amino]-2-hydroxypropyl] butanoate (CID 42839104) is [3-[[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]amino]-2-hydroxypropyl] butanoate.
What is the SMILES notation for [3-[[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]amino]-2-hydroxypropyl] butanoate?
The canonical SMILES for [3-[[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]amino]-2-hydroxypropyl] butanoate is CCCC(=O)OCC(O)CNC(Cc1ccccc1)c1nc(-c2ccc(Br)cc2)no1.
What is the InChIKey of [3-[[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]amino]-2-hydroxypropyl] butanoate?
The InChIKey is IXKFGUCYAYIVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O4/c1-2-6-21(29)30-15-19(28)14-25-20(13-16-7-4-3-5-8-16)23-26-22(27-31-23)17-9-11-18(24)12-10-17/h3-5,7-12,19-20,25,28H,2,6,13-15H2,1H3.
What are the key properties of [3-[[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]amino]-2-hydroxypropyl] butanoate?
[3-[[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]amino]-2-hydroxypropyl] butanoate has a molecular weight of 488.38 g/mol, XLogP of 4.08, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]amino]-2-hydroxypropyl] butanoate is sourced from PubChem (CID 42839104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).