N-[3-[4-[5-[4-[(dimethylamino)methyl]-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide

C27H36N4O5 — CID 66932184

About N-[3-[4-[5-[4-[(dimethylamino)methyl]-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide

N-[3-[4-[5-[4-[(dimethylamino)methyl]-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide (PubChem CID 66932184) has the molecular formula C27H36N4O5 and a molecular weight of 496.61 g/mol. Its IUPAC name is N-[3-[4-[5-[4-[(dimethylamino)methyl]-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide.

Molecular Properties

• Compound Name: N-[3-[4-[5-[4-[(dimethylamino)methyl]-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
• PubChem CID: 66932184
• Molecular Formula: C27H36N4O5
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.27
• IUPAC Name: N-[3-[4-[5-[4-[(dimethylamino)methyl]-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
• SMILES: CCc1cc(-c2nc(-c3cc(C)c(OCC(O)CNC(=O)CO)c(CC)c3)no2)ccc1CN(C)C
• InChI: InChI=1S/C27H36N4O5/c1-6-18-11-20(8-9-21(18)14-31(4)5)27-29-26(30-36-27)22-10-17(3)25(19(7-2)12-22)35-16-23(33)13-28-24(34)15-32/h8-12,23,32-33H,6-7,13-16H2,1-5H3,(H,28,34)
• InChIKey: SPDPNVFRHLDVDI-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 120.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[5-[4-[(dimethylamino)methyl]-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide?

The IUPAC name of N-[3-[4-[5-[4-[(dimethylamino)methyl]-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide (CID 66932184) is N-[3-[4-[5-[4-[(dimethylamino)methyl]-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide.

What is the SMILES notation for N-[3-[4-[5-[4-[(dimethylamino)methyl]-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide?

The canonical SMILES for N-[3-[4-[5-[4-[(dimethylamino)methyl]-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide is CCc1cc(-c2nc(-c3cc(C)c(OCC(O)CNC(=O)CO)c(CC)c3)no2)ccc1CN(C)C.

What is the InChIKey of N-[3-[4-[5-[4-[(dimethylamino)methyl]-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide?

The InChIKey is SPDPNVFRHLDVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O5/c1-6-18-11-20(8-9-21(18)14-31(4)5)27-29-26(30-36-27)22-10-17(3)25(19(7-2)12-22)35-16-23(33)13-28-24(34)15-32/h8-12,23,32-33H,6-7,13-16H2,1-5H3,(H,28,34).

What are the key properties of N-[3-[4-[5-[4-[(dimethylamino)methyl]-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide?

N-[3-[4-[5-[4-[(dimethylamino)methyl]-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide has a molecular weight of 496.61 g/mol, XLogP of 2.75, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[5-[4-[(dimethylamino)methyl]-3-ethylphenyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide is sourced from PubChem (CID 66932184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).