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

C20H22Cl2N2O3 — CID 118716160

IUPAC2-amino-2-[2-[4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]phenyl]ethyl]propane-1,3-diol;hydrochloride
SMILESCl.NC(CO)(CO)CCc1ccc(-c2coc(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C20H21ClN2O3.ClH/c21-17-7-5-16(6-8-17)19-23-18(11-26-19)15-3-1-14(2-4-15)9-10-20(22,12-24)13-25;/h1-8,11,24-25H,9-10,12-13,22H2;1H
InChIKeyPQVGASIIBWGXAR-UHFFFAOYSA-N
MW409.31 g/mol
LogP3.70
Rot. Bonds7

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

2-amino-2-[2-[4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]phenyl]ethyl]propane-1,3-diol;hydrochloride (PubChem CID 118716160) has the molecular formula C20H22Cl2N2O3 and a molecular weight of 409.31 g/mol. Its IUPAC name is 2-amino-2-[2-[4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]phenyl]ethyl]propane-1,3-diol;hydrochloride.

Molecular Properties

Compound Name2-amino-2-[2-[4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]phenyl]ethyl]propane-1,3-diol;hydrochloride
PubChem CID118716160
Molecular FormulaC20H22Cl2N2O3
Molecular Weight409.31 g/mol
Exact Mass408.10
IUPAC Name2-amino-2-[2-[4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]phenyl]ethyl]propane-1,3-diol;hydrochloride
SMILESCl.NC(CO)(CO)CCc1ccc(-c2coc(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C20H21ClN2O3.ClH/c21-17-7-5-16(6-8-17)19-23-18(11-26-19)15-3-1-14(2-4-15)9-10-20(22,12-24)13-25;/h1-8,11,24-25H,9-10,12-13,22H2;1H
InChIKeyPQVGASIIBWGXAR-UHFFFAOYSA-N
XLogP3.70
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]phenyl]ethyl]propane-1,3-diol;hydrochloride?
The IUPAC name of 2-amino-2-[2-[4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]phenyl]ethyl]propane-1,3-diol;hydrochloride (CID 118716160) is 2-amino-2-[2-[4-[2-(4-chlorophenyl)-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-chlorophenyl)-1,3-oxazol-4-yl]phenyl]ethyl]propane-1,3-diol;hydrochloride?
The canonical SMILES for 2-amino-2-[2-[4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]phenyl]ethyl]propane-1,3-diol;hydrochloride is Cl.NC(CO)(CO)CCc1ccc(-c2coc(-c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 2-amino-2-[2-[4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]phenyl]ethyl]propane-1,3-diol;hydrochloride?
The InChIKey is PQVGASIIBWGXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3.ClH/c21-17-7-5-16(6-8-17)19-23-18(11-26-19)15-3-1-14(2-4-15)9-10-20(22,12-24)13-25;/h1-8,11,24-25H,9-10,12-13,22H2;1H.
What are the key properties of 2-amino-2-[2-[4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]phenyl]ethyl]propane-1,3-diol;hydrochloride?
2-amino-2-[2-[4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]phenyl]ethyl]propane-1,3-diol;hydrochloride has a molecular weight of 409.31 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-[4-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]phenyl]ethyl]propane-1,3-diol;hydrochloride is sourced from PubChem (CID 118716160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).