2-amino-2-[2-[4-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]ethyl]propane-1,3-diol;hydrochloride

C21H25ClN2O4 — CID 118716158

IUPAC2-amino-2-[2-[4-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]ethyl]propane-1,3-diol;hydrochloride
SMILESCOc1ccc(-c2nc(-c3ccc(CCC(N)(CO)CO)cc3)co2)cc1.Cl
InChIInChI=1S/C21H24N2O4.ClH/c1-26-18-8-6-17(7-9-18)20-23-19(12-27-20)16-4-2-15(3-5-16)10-11-21(22,13-24)14-25;/h2-9,12,24-25H,10-11,13-14,22H2,1H3;1H
InChIKeySYYCGPAEGFFYPH-UHFFFAOYSA-N
MW404.89 g/mol
LogP3.05
Rot. Bonds8

About 2-amino-2-[2-[4-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]ethyl]propane-1,3-diol;hydrochloride

2-amino-2-[2-[4-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]ethyl]propane-1,3-diol;hydrochloride (PubChem CID 118716158) has the molecular formula C21H25ClN2O4 and a molecular weight of 404.89 g/mol. Its IUPAC name is 2-amino-2-[2-[4-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]ethyl]propane-1,3-diol;hydrochloride.

Molecular Properties

Compound Name2-amino-2-[2-[4-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]ethyl]propane-1,3-diol;hydrochloride
PubChem CID118716158
Molecular FormulaC21H25ClN2O4
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC Name2-amino-2-[2-[4-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]ethyl]propane-1,3-diol;hydrochloride
SMILESCOc1ccc(-c2nc(-c3ccc(CCC(N)(CO)CO)cc3)co2)cc1.Cl
InChIInChI=1S/C21H24N2O4.ClH/c1-26-18-8-6-17(7-9-18)20-23-19(12-27-20)16-4-2-15(3-5-16)10-11-21(22,13-24)14-25;/h2-9,12,24-25H,10-11,13-14,22H2,1H3;1H
InChIKeySYYCGPAEGFFYPH-UHFFFAOYSA-N
XLogP3.05
TPSA101.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[4-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]ethyl]propane-1,3-diol;hydrochloride?
The IUPAC name of 2-amino-2-[2-[4-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]ethyl]propane-1,3-diol;hydrochloride (CID 118716158) is 2-amino-2-[2-[4-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]ethyl]propane-1,3-diol;hydrochloride.
What is the SMILES notation for 2-amino-2-[2-[4-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]ethyl]propane-1,3-diol;hydrochloride?
The canonical SMILES for 2-amino-2-[2-[4-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]ethyl]propane-1,3-diol;hydrochloride is COc1ccc(-c2nc(-c3ccc(CCC(N)(CO)CO)cc3)co2)cc1.Cl.
What is the InChIKey of 2-amino-2-[2-[4-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]ethyl]propane-1,3-diol;hydrochloride?
The InChIKey is SYYCGPAEGFFYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4.ClH/c1-26-18-8-6-17(7-9-18)20-23-19(12-27-20)16-4-2-15(3-5-16)10-11-21(22,13-24)14-25;/h2-9,12,24-25H,10-11,13-14,22H2,1H3;1H.
What are the key properties of 2-amino-2-[2-[4-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]ethyl]propane-1,3-diol;hydrochloride?
2-amino-2-[2-[4-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]ethyl]propane-1,3-diol;hydrochloride has a molecular weight of 404.89 g/mol, XLogP of 3.05, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-[4-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]phenyl]ethyl]propane-1,3-diol;hydrochloride is sourced from PubChem (CID 118716158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).