(2S)-1-[2-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-6-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol

C23H31FN2O4 — CID 29001533

IUPAC(2S)-1-[2-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-6-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol
SMILESCOc1cccc(CNCc2cc(F)ccc2C)c1OC[C@@H](O)CN1CCOCC1
InChIInChI=1S/C23H31FN2O4/c1-17-6-7-20(24)12-19(17)14-25-13-18-4-3-5-22(28-2)23(18)30-16-21(27)15-26-8-10-29-11-9-26/h3-7,12,21,25,27H,8-11,13-16H2,1-2H3/t21-/m0/s1
InChIKeyZMSJSZMHKWNDPC-NRFANRHFSA-N
MW418.51 g/mol
LogP2.50
Rot. Bonds10

About (2S)-1-[2-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-6-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol

(2S)-1-[2-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-6-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol (PubChem CID 29001533) has the molecular formula C23H31FN2O4 and a molecular weight of 418.51 g/mol. Its IUPAC name is (2S)-1-[2-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-6-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-6-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol
PubChem CID29001533
Molecular FormulaC23H31FN2O4
Molecular Weight418.51 g/mol
Exact Mass418.23
IUPAC Name(2S)-1-[2-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-6-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol
SMILESCOc1cccc(CNCc2cc(F)ccc2C)c1OC[C@@H](O)CN1CCOCC1
InChIInChI=1S/C23H31FN2O4/c1-17-6-7-20(24)12-19(17)14-25-13-18-4-3-5-22(28-2)23(18)30-16-21(27)15-26-8-10-29-11-9-26/h3-7,12,21,25,27H,8-11,13-16H2,1-2H3/t21-/m0/s1
InChIKeyZMSJSZMHKWNDPC-NRFANRHFSA-N
XLogP2.50
TPSA63.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[2-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-6-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol with MolForge

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Related Compounds

1-[2-methoxy-6-[[(2-methylphenyl)methylamino]methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 45250938
1-[2-(azetidin-1-ylmethyl)-6-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol
CID 72845119
1-[2-methoxy-6-[(2-pyridin-3-ylethylamino)methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 45238896
(2R)-1-(azepan-1-yl)-3-[3-[[(5-fluoro-2-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 25384279
1-[4-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 45246605
1-[3-[4-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 45172860
4-[[2-(2-hydroxy-3-morpholin-4-ylpropoxy)-3-methoxyphenyl]methyl]piperazin-2-one
CID 45215447
(2S)-1-[2-methoxy-6-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 29023159
(2R)-1-(2,6-dimethoxyphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 1217443
1-(2,3-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol
CID 16798644
1-[2-(ethylaminomethyl)-6-methoxyphenoxy]butan-2-ol
CID 60888804
1-[2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-6-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol
CID 45226304

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-6-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol?
The IUPAC name of (2S)-1-[2-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-6-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol (CID 29001533) is (2S)-1-[2-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-6-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol.
What is the SMILES notation for (2S)-1-[2-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-6-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol?
The canonical SMILES for (2S)-1-[2-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-6-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol is COc1cccc(CNCc2cc(F)ccc2C)c1OC[C@@H](O)CN1CCOCC1.
What is the InChIKey of (2S)-1-[2-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-6-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol?
The InChIKey is ZMSJSZMHKWNDPC-NRFANRHFSA-N. The full InChI is InChI=1S/C23H31FN2O4/c1-17-6-7-20(24)12-19(17)14-25-13-18-4-3-5-22(28-2)23(18)30-16-21(27)15-26-8-10-29-11-9-26/h3-7,12,21,25,27H,8-11,13-16H2,1-2H3/t21-/m0/s1.
What are the key properties of (2S)-1-[2-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-6-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol?
(2S)-1-[2-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-6-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol has a molecular weight of 418.51 g/mol, XLogP of 2.50, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[(5-fluoro-2-methylphenyl)methylamino]methyl]-6-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol is sourced from PubChem (CID 29001533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).