(2S)-1-(1,3-benzodioxol-5-yloxy)-3-[[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]propan-2-ol

C17H23N3O4 — CID 95311202

IUPAC(2S)-1-(1,3-benzodioxol-5-yloxy)-3-[[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]propan-2-ol
SMILESCc1cnn(C[C@H](C)NC[C@H](O)COc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H23N3O4/c1-12-6-19-20(8-12)9-13(2)18-7-14(21)10-22-15-3-4-16-17(5-15)24-11-23-16/h3-6,8,13-14,18,21H,7,9-11H2,1-2H3/t13-,14-/m0/s1
InChIKeyXQNHYVHJMAKATL-KBPBESRZSA-N
MW333.39 g/mol
LogP1.34
Rot. Bonds8

About (2S)-1-(1,3-benzodioxol-5-yloxy)-3-[[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]propan-2-ol

(2S)-1-(1,3-benzodioxol-5-yloxy)-3-[[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]propan-2-ol (PubChem CID 95311202) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is (2S)-1-(1,3-benzodioxol-5-yloxy)-3-[[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(1,3-benzodioxol-5-yloxy)-3-[[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]propan-2-ol
PubChem CID95311202
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name(2S)-1-(1,3-benzodioxol-5-yloxy)-3-[[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]propan-2-ol
SMILESCc1cnn(C[C@H](C)NC[C@H](O)COc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H23N3O4/c1-12-6-19-20(8-12)9-13(2)18-7-14(21)10-22-15-3-4-16-17(5-15)24-11-23-16/h3-6,8,13-14,18,21H,7,9-11H2,1-2H3/t13-,14-/m0/s1
InChIKeyXQNHYVHJMAKATL-KBPBESRZSA-N
XLogP1.34
TPSA77.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(2R)-2-hydroxy-3-[[(2R)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]propoxy]benzonitrile
CID 95329703
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(4-bromopyrazol-1-yl)propan-2-amine
CID 154807480
(2R)-1-(1,3-benzodioxol-5-yloxy)-4-methylpentan-2-ol
CID 164702579
(2R)-1-(1,3-benzodioxol-5-yloxy)butan-2-ol
CID 164702589
(2R)-1-(1,3-benzodioxol-5-yloxy)-3-(2-pyrazol-1-ylethylamino)propan-2-ol
CID 95352501
(2R)-1-(1,3-benzodioxol-5-yloxy)-3-[(3-methylimidazol-4-yl)methylamino]propan-2-ol
CID 129415332
(2S)-1-(1,3-benzodioxol-5-yloxy)-3-[4-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]propan-2-ol
CID 1051437
1-(1,3-benzodioxol-5-yloxy)pentan-2-ol
CID 62041506
1-(4-aminophenoxy)-3-(4-methylpyrazol-1-yl)propan-2-ol
CID 62266674
N-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]pyridine-4-carboxamide
CID 94796566
5-(2-methylpropoxy)-1,3-benzodioxole
CID 59144833
1-(1,3-benzodioxol-5-yloxy)-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 53350591

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,3-benzodioxol-5-yloxy)-3-[[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]propan-2-ol?
The IUPAC name of (2S)-1-(1,3-benzodioxol-5-yloxy)-3-[[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]propan-2-ol (CID 95311202) is (2S)-1-(1,3-benzodioxol-5-yloxy)-3-[[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1-(1,3-benzodioxol-5-yloxy)-3-[[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]propan-2-ol?
The canonical SMILES for (2S)-1-(1,3-benzodioxol-5-yloxy)-3-[[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]propan-2-ol is Cc1cnn(C[C@H](C)NC[C@H](O)COc2ccc3c(c2)OCO3)c1.
What is the InChIKey of (2S)-1-(1,3-benzodioxol-5-yloxy)-3-[[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]propan-2-ol?
The InChIKey is XQNHYVHJMAKATL-KBPBESRZSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-12-6-19-20(8-12)9-13(2)18-7-14(21)10-22-15-3-4-16-17(5-15)24-11-23-16/h3-6,8,13-14,18,21H,7,9-11H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of (2S)-1-(1,3-benzodioxol-5-yloxy)-3-[[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]propan-2-ol?
(2S)-1-(1,3-benzodioxol-5-yloxy)-3-[[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]propan-2-ol has a molecular weight of 333.39 g/mol, XLogP of 1.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,3-benzodioxol-5-yloxy)-3-[[(2S)-1-(4-methylpyrazol-1-yl)propan-2-yl]amino]propan-2-ol is sourced from PubChem (CID 95311202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).