2-[1-[4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl-methylamino]acetic acid;hydrochloride

C28H30ClN3O4 — CID 172843089

IUPAC2-[1-[4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl-methylamino]acetic acid;hydrochloride
SMILESCOCc1cc(-c2nc(-c3ccc(C(C)N(C)CC(=O)O)cc3)no2)ccc1-c1ccccc1C.Cl
InChIInChI=1S/C28H29N3O4.ClH/c1-18-7-5-6-8-24(18)25-14-13-22(15-23(25)17-34-4)28-29-27(30-35-28)21-11-9-20(10-12-21)19(2)31(3)16-26(32)33;/h5-15,19H,16-17H2,1-4H3,(H,32,33);1H
InChIKeyXBEZZMIFPBMMEG-UHFFFAOYSA-N
MW508.02 g/mol
LogP6.02
Rot. Bonds9

About 2-[1-[4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl-methylamino]acetic acid;hydrochloride

2-[1-[4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl-methylamino]acetic acid;hydrochloride (PubChem CID 172843089) has the molecular formula C28H30ClN3O4 and a molecular weight of 508.02 g/mol. Its IUPAC name is 2-[1-[4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl-methylamino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[1-[4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl-methylamino]acetic acid;hydrochloride
PubChem CID172843089
Molecular FormulaC28H30ClN3O4
Molecular Weight508.02 g/mol
Exact Mass507.19
IUPAC Name2-[1-[4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl-methylamino]acetic acid;hydrochloride
SMILESCOCc1cc(-c2nc(-c3ccc(C(C)N(C)CC(=O)O)cc3)no2)ccc1-c1ccccc1C.Cl
InChIInChI=1S/C28H29N3O4.ClH/c1-18-7-5-6-8-24(18)25-14-13-22(15-23(25)17-34-4)28-29-27(30-35-28)21-11-9-20(10-12-21)19(2)31(3)16-26(32)33;/h5-15,19H,16-17H2,1-4H3,(H,32,33);1H
InChIKeyXBEZZMIFPBMMEG-UHFFFAOYSA-N
XLogP6.02
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.02
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]ethanol
CID 91558654
1-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanone;propanoic acid
CID 143783914
1-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one
CID 58066281
methyl 2-chloro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 66678050
2-[[4-[5-[4-(2-chlorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 46940920
4-[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]butan-2-ol
CID 58554129
3-[[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]propanoic acid
CID 58066313
2-[[2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]acetic acid
CID 58066203
2-[[4-[5-[4-(5-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 46941017
5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]pyridin-2-amine
CID 46908810
tert-butyl (2S)-2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoate
CID 66652848
2-[[4-[5-[4-(3-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 58066344

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl-methylamino]acetic acid;hydrochloride?
The IUPAC name of 2-[1-[4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl-methylamino]acetic acid;hydrochloride (CID 172843089) is 2-[1-[4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl-methylamino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[1-[4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl-methylamino]acetic acid;hydrochloride?
The canonical SMILES for 2-[1-[4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl-methylamino]acetic acid;hydrochloride is COCc1cc(-c2nc(-c3ccc(C(C)N(C)CC(=O)O)cc3)no2)ccc1-c1ccccc1C.Cl.
What is the InChIKey of 2-[1-[4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl-methylamino]acetic acid;hydrochloride?
The InChIKey is XBEZZMIFPBMMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4.ClH/c1-18-7-5-6-8-24(18)25-14-13-22(15-23(25)17-34-4)28-29-27(30-35-28)21-11-9-20(10-12-21)19(2)31(3)16-26(32)33;/h5-15,19H,16-17H2,1-4H3,(H,32,33);1H.
What are the key properties of 2-[1-[4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl-methylamino]acetic acid;hydrochloride?
2-[1-[4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl-methylamino]acetic acid;hydrochloride has a molecular weight of 508.02 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl-methylamino]acetic acid;hydrochloride is sourced from PubChem (CID 172843089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).