(2R)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-prop-2-enoxypropan-2-ol

C26H33N3O6 — CID 93181632

IUPAC(2R)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOC[C@H](O)CN(CCc1nc(-c2cc(OC)c(OC)c(OC)c2)no1)Cc1ccccc1
InChIInChI=1S/C26H33N3O6/c1-5-13-34-18-21(30)17-29(16-19-9-7-6-8-10-19)12-11-24-27-26(28-35-24)20-14-22(31-2)25(33-4)23(15-20)32-3/h5-10,14-15,21,30H,1,11-13,16-18H2,2-4H3/t21-/m1/s1
InChIKeyUQYDBEDKRSQDLT-OAQYLSRUSA-N
MW483.57 g/mol
LogP3.37
Rot. Bonds15

About (2R)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-prop-2-enoxypropan-2-ol

(2R)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-prop-2-enoxypropan-2-ol (PubChem CID 93181632) has the molecular formula C26H33N3O6 and a molecular weight of 483.57 g/mol. Its IUPAC name is (2R)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-prop-2-enoxypropan-2-ol
PubChem CID93181632
Molecular FormulaC26H33N3O6
Molecular Weight483.57 g/mol
Exact Mass483.24
IUPAC Name(2R)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOC[C@H](O)CN(CCc1nc(-c2cc(OC)c(OC)c(OC)c2)no1)Cc1ccccc1
InChIInChI=1S/C26H33N3O6/c1-5-13-34-18-21(30)17-29(16-19-9-7-6-8-10-19)12-11-24-27-26(28-35-24)20-14-22(31-2)25(33-4)23(15-20)32-3/h5-10,14-15,21,30H,1,11-13,16-18H2,2-4H3/t21-/m1/s1
InChIKeyUQYDBEDKRSQDLT-OAQYLSRUSA-N
XLogP3.37
TPSA99.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-prop-2-enoxypropan-2-ol with MolForge

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Related Compounds

1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-ethoxypropan-2-ol
CID 46015533
(2S)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]hex-5-en-2-ol
CID 93181627
(2S)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]propan-2-ol
CID 93181629
(2R)-1-[benzyl-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-ethoxypropan-2-ol
CID 93181416
N'-benzyl-N'-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethane-1,2-diamine;hydrochloride
CID 120842477
1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 46006868
1-[benzyl(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 42836990
3-phenyl-N-propan-2-yl-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]prop-2-enamide
CID 171136450
1-[benzyl-[(4-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 46007539
(2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 93161579
[2-hydroxy-3-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl-(2-phenylethyl)amino]propyl] butanoate
CID 42838949
(2S)-1-[benzyl-[(2-fluorophenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93164335

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-prop-2-enoxypropan-2-ol?
The IUPAC name of (2R)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-prop-2-enoxypropan-2-ol (CID 93181632) is (2R)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-prop-2-enoxypropan-2-ol.
What is the SMILES notation for (2R)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-prop-2-enoxypropan-2-ol?
The canonical SMILES for (2R)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-prop-2-enoxypropan-2-ol is C=CCOC[C@H](O)CN(CCc1nc(-c2cc(OC)c(OC)c(OC)c2)no1)Cc1ccccc1.
What is the InChIKey of (2R)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-prop-2-enoxypropan-2-ol?
The InChIKey is UQYDBEDKRSQDLT-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H33N3O6/c1-5-13-34-18-21(30)17-29(16-19-9-7-6-8-10-19)12-11-24-27-26(28-35-24)20-14-22(31-2)25(33-4)23(15-20)32-3/h5-10,14-15,21,30H,1,11-13,16-18H2,2-4H3/t21-/m1/s1.
What are the key properties of (2R)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-prop-2-enoxypropan-2-ol?
(2R)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-prop-2-enoxypropan-2-ol has a molecular weight of 483.57 g/mol, XLogP of 3.37, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[benzyl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 93181632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).