(2S)-1-[3-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol

C22H28N4O4 — CID 25370474

IUPAC(2S)-1-[3-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol
SMILESCN(Cc1cccc(OC[C@@H](O)CN2CCOCC2)c1)Cc1ccc2nonc2c1
InChIInChI=1S/C22H28N4O4/c1-25(14-18-5-6-21-22(12-18)24-30-23-21)13-17-3-2-4-20(11-17)29-16-19(27)15-26-7-9-28-10-8-26/h2-6,11-12,19,27H,7-10,13-16H2,1H3/t19-/m0/s1
InChIKeyQGDWUCLWYLAJDX-IBGZPJMESA-N
MW412.49 g/mol
LogP1.93
Rot. Bonds9

About (2S)-1-[3-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol

(2S)-1-[3-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol (PubChem CID 25370474) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is (2S)-1-[3-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[3-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol
PubChem CID25370474
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name(2S)-1-[3-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol
SMILESCN(Cc1cccc(OC[C@@H](O)CN2CCOCC2)c1)Cc1ccc2nonc2c1
InChIInChI=1S/C22H28N4O4/c1-25(14-18-5-6-21-22(12-18)24-30-23-21)13-17-3-2-4-20(11-17)29-16-19(27)15-26-7-9-28-10-8-26/h2-6,11-12,19,27H,7-10,13-16H2,1H3/t19-/m0/s1
InChIKeyQGDWUCLWYLAJDX-IBGZPJMESA-N
XLogP1.93
TPSA84.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[3-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol with MolForge

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Related Compounds

1-(azepan-1-yl)-3-[3-[[methyl(2-morpholin-4-ylethyl)amino]methyl]phenoxy]propan-2-ol
CID 45207449
(2R)-1-[3-[[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 28956370
1-[3-(aminomethyl)phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 43253326
(2S)-1-[3-(1,3-dihydroisoindol-2-ylmethyl)phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 97271303
1-(4-ethylpiperazin-1-yl)-3-[3-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenoxy]propan-2-ol
CID 45208391
1-(4-ethylpiperazin-1-yl)-3-[3-[[furan-3-ylmethyl(methyl)amino]methyl]phenoxy]propan-2-ol
CID 72863257
1-(azepan-1-yl)-3-[3-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]phenoxy]propan-2-ol
CID 45204138
1-(azepan-1-yl)-3-[3-[[methyl(pyrimidin-4-ylmethyl)amino]methyl]phenoxy]propan-2-ol
CID 45219743
1-[3-[[ethyl(2-pyrazol-1-ylethyl)amino]methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 45190478
1-(3-methoxyphenoxy)-3-morpholin-4-ylpropan-2-ol;hydrochloride
CID 2770236
1-morpholin-4-yl-3-(3-propan-2-ylphenoxy)propan-2-ol
CID 110877512
1-(azepan-1-yl)-3-[3-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol
CID 72839922

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol?
The IUPAC name of (2S)-1-[3-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol (CID 25370474) is (2S)-1-[3-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol.
What is the SMILES notation for (2S)-1-[3-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol?
The canonical SMILES for (2S)-1-[3-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol is CN(Cc1cccc(OC[C@@H](O)CN2CCOCC2)c1)Cc1ccc2nonc2c1.
What is the InChIKey of (2S)-1-[3-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol?
The InChIKey is QGDWUCLWYLAJDX-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28N4O4/c1-25(14-18-5-6-21-22(12-18)24-30-23-21)13-17-3-2-4-20(11-17)29-16-19(27)15-26-7-9-28-10-8-26/h2-6,11-12,19,27H,7-10,13-16H2,1H3/t19-/m0/s1.
What are the key properties of (2S)-1-[3-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol?
(2S)-1-[3-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol has a molecular weight of 412.49 g/mol, XLogP of 1.93, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[[2,1,3-benzoxadiazol-5-ylmethyl(methyl)amino]methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol is sourced from PubChem (CID 25370474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).