2-[[3-[5-[3-ethoxy-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-ethylamino]acetic acid

C28H29N3O4 — CID 58066272

IUPAC2-[[3-[5-[3-ethoxy-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-ethylamino]acetic acid
SMILESCCOc1cc(-c2nc(-c3cccc(CN(CC)CC(=O)O)c3)no2)ccc1-c1ccccc1C
InChIInChI=1S/C28H29N3O4/c1-4-31(18-26(32)33)17-20-10-8-11-21(15-20)27-29-28(35-30-27)22-13-14-24(25(16-22)34-5-2)23-12-7-6-9-19(23)3/h6-16H,4-5,17-18H2,1-3H3,(H,32,33)
InChIKeyHTNQUWSHGPMEHX-UHFFFAOYSA-N
MW471.56 g/mol
LogP5.68
Rot. Bonds10

About 2-[[3-[5-[3-ethoxy-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-ethylamino]acetic acid

2-[[3-[5-[3-ethoxy-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-ethylamino]acetic acid (PubChem CID 58066272) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-[[3-[5-[3-ethoxy-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[5-[3-ethoxy-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-ethylamino]acetic acid
PubChem CID58066272
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name2-[[3-[5-[3-ethoxy-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-ethylamino]acetic acid
SMILESCCOc1cc(-c2nc(-c3cccc(CN(CC)CC(=O)O)c3)no2)ccc1-c1ccccc1C
InChIInChI=1S/C28H29N3O4/c1-4-31(18-26(32)33)17-20-10-8-11-21(15-20)27-29-28(35-30-27)22-13-14-24(25(16-22)34-5-2)23-12-7-6-9-19(23)3/h6-16H,4-5,17-18H2,1-3H3,(H,32,33)
InChIKeyHTNQUWSHGPMEHX-UHFFFAOYSA-N
XLogP5.68
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[3-[5-[3-ethoxy-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-ethylamino]acetic acid with MolForge

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Related Compounds

tert-butyl 2-[methyl-[[3-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetate
CID 66678352
2-[methyl-[[2-methyl-4-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
CID 58083442
(2S)-2-[methyl-[[3-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]propanoic acid
CID 56602379
tert-butyl N-methyl-N-[[3-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate
CID 66652975
2-[ethyl-[[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclohexa-1,5-dien-1-yl]methyl]amino]acetic acid
CID 91483706
2-[[3-[5-[3-(methoxymethyl)-4-phenylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 58066357
2-[[2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]acetic acid
CID 58066203
3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoic acid
CID 58066313
1-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanone;propanoic acid
CID 143783914
ethyl 3-[[2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoate
CID 66677470
3-[3-(2-methoxyethoxymethyl)phenyl]-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole
CID 59495636
3-[[3-[5-[4-(4-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid
CID 130415276

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[5-[3-ethoxy-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-ethylamino]acetic acid?
The IUPAC name of 2-[[3-[5-[3-ethoxy-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-ethylamino]acetic acid (CID 58066272) is 2-[[3-[5-[3-ethoxy-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-[5-[3-ethoxy-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-[5-[3-ethoxy-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-ethylamino]acetic acid is CCOc1cc(-c2nc(-c3cccc(CN(CC)CC(=O)O)c3)no2)ccc1-c1ccccc1C.
What is the InChIKey of 2-[[3-[5-[3-ethoxy-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-ethylamino]acetic acid?
The InChIKey is HTNQUWSHGPMEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-4-31(18-26(32)33)17-20-10-8-11-21(15-20)27-29-28(35-30-27)22-13-14-24(25(16-22)34-5-2)23-12-7-6-9-19(23)3/h6-16H,4-5,17-18H2,1-3H3,(H,32,33).
What are the key properties of 2-[[3-[5-[3-ethoxy-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-ethylamino]acetic acid?
2-[[3-[5-[3-ethoxy-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-ethylamino]acetic acid has a molecular weight of 471.56 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[5-[3-ethoxy-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-ethylamino]acetic acid is sourced from PubChem (CID 58066272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).