4-[3-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one

C22H27N3O5 — CID 86893144

IUPAC4-[3-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESCCN(Cc1ccc(OC)c(OC)c1)CC(O)Cn1c(-c2ccccc2)noc1=O
InChIInChI=1S/C22H27N3O5/c1-4-24(13-16-10-11-19(28-2)20(12-16)29-3)14-18(26)15-25-21(23-30-22(25)27)17-8-6-5-7-9-17/h5-12,18,26H,4,13-15H2,1-3H3
InChIKeyNSOJHVVORGFFCE-UHFFFAOYSA-N
MW413.47 g/mol
LogP2.40
Rot. Bonds10

About 4-[3-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one

4-[3-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one (PubChem CID 86893144) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is 4-[3-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[3-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
PubChem CID86893144
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name4-[3-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESCCN(Cc1ccc(OC)c(OC)c1)CC(O)Cn1c(-c2ccccc2)noc1=O
InChIInChI=1S/C22H27N3O5/c1-4-24(13-16-10-11-19(28-2)20(12-16)29-3)14-18(26)15-25-21(23-30-22(25)27)17-8-6-5-7-9-17/h5-12,18,26H,4,13-15H2,1-3H3
InChIKeyNSOJHVVORGFFCE-UHFFFAOYSA-N
XLogP2.40
TPSA89.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[3-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one (CID 86893144) is 4-[3-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[3-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[3-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one is CCN(Cc1ccc(OC)c(OC)c1)CC(O)Cn1c(-c2ccccc2)noc1=O.
What is the InChIKey of 4-[3-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The InChIKey is NSOJHVVORGFFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-4-24(13-16-10-11-19(28-2)20(12-16)29-3)14-18(26)15-25-21(23-30-22(25)27)17-8-6-5-7-9-17/h5-12,18,26H,4,13-15H2,1-3H3.
What are the key properties of 4-[3-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
4-[3-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one has a molecular weight of 413.47 g/mol, XLogP of 2.40, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 86893144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).