3-(hydroxymethyl)-3-(methylamino)-1-[4-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenoxy]phenyl]butane-1,4-diol

C24H30N2O5 — CID 144501943

IUPAC3-(hydroxymethyl)-3-(methylamino)-1-[4-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenoxy]phenyl]butane-1,4-diol
SMILESCNC(CO)(CO)CC(O)c1ccc(Oc2ccc(-c3coc(C(C)C)n3)cc2)cc1
InChIInChI=1S/C24H30N2O5/c1-16(2)23-26-21(13-30-23)17-4-8-19(9-5-17)31-20-10-6-18(7-11-20)22(29)12-24(14-27,15-28)25-3/h4-11,13,16,22,25,27-29H,12,14-15H2,1-3H3
InChIKeyAIIYOPHRURLLTI-UHFFFAOYSA-N
MW426.51 g/mol
LogP3.62
Rot. Bonds10

About 3-(hydroxymethyl)-3-(methylamino)-1-[4-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenoxy]phenyl]butane-1,4-diol

3-(hydroxymethyl)-3-(methylamino)-1-[4-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenoxy]phenyl]butane-1,4-diol (PubChem CID 144501943) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is 3-(hydroxymethyl)-3-(methylamino)-1-[4-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenoxy]phenyl]butane-1,4-diol.

Molecular Properties

Compound Name3-(hydroxymethyl)-3-(methylamino)-1-[4-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenoxy]phenyl]butane-1,4-diol
PubChem CID144501943
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name3-(hydroxymethyl)-3-(methylamino)-1-[4-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenoxy]phenyl]butane-1,4-diol
SMILESCNC(CO)(CO)CC(O)c1ccc(Oc2ccc(-c3coc(C(C)C)n3)cc2)cc1
InChIInChI=1S/C24H30N2O5/c1-16(2)23-26-21(13-30-23)17-4-8-19(9-5-17)31-20-10-6-18(7-11-20)22(29)12-24(14-27,15-28)25-3/h4-11,13,16,22,25,27-29H,12,14-15H2,1-3H3
InChIKeyAIIYOPHRURLLTI-UHFFFAOYSA-N
XLogP3.62
TPSA107.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-3-(methylamino)-1-[4-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenoxy]phenyl]butane-1,4-diol?
The IUPAC name of 3-(hydroxymethyl)-3-(methylamino)-1-[4-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenoxy]phenyl]butane-1,4-diol (CID 144501943) is 3-(hydroxymethyl)-3-(methylamino)-1-[4-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenoxy]phenyl]butane-1,4-diol.
What is the SMILES notation for 3-(hydroxymethyl)-3-(methylamino)-1-[4-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenoxy]phenyl]butane-1,4-diol?
The canonical SMILES for 3-(hydroxymethyl)-3-(methylamino)-1-[4-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenoxy]phenyl]butane-1,4-diol is CNC(CO)(CO)CC(O)c1ccc(Oc2ccc(-c3coc(C(C)C)n3)cc2)cc1.
What is the InChIKey of 3-(hydroxymethyl)-3-(methylamino)-1-[4-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenoxy]phenyl]butane-1,4-diol?
The InChIKey is AIIYOPHRURLLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-16(2)23-26-21(13-30-23)17-4-8-19(9-5-17)31-20-10-6-18(7-11-20)22(29)12-24(14-27,15-28)25-3/h4-11,13,16,22,25,27-29H,12,14-15H2,1-3H3.
What are the key properties of 3-(hydroxymethyl)-3-(methylamino)-1-[4-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenoxy]phenyl]butane-1,4-diol?
3-(hydroxymethyl)-3-(methylamino)-1-[4-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenoxy]phenyl]butane-1,4-diol has a molecular weight of 426.51 g/mol, XLogP of 3.62, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-3-(methylamino)-1-[4-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenoxy]phenyl]butane-1,4-diol is sourced from PubChem (CID 144501943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).