1-[[1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-3-prop-2-ynoxypropan-2-ol

C20H25N3O5 — CID 46015564

IUPAC1-[[1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOCC(O)CNC(c1nc(-c2ccc3c(c2)OCO3)no1)C(C)CC
InChIInChI=1S/C20H25N3O5/c1-4-8-25-11-15(24)10-21-18(13(3)5-2)20-22-19(23-28-20)14-6-7-16-17(9-14)27-12-26-16/h1,6-7,9,13,15,18,21,24H,5,8,10-12H2,2-3H3
InChIKeyGFEPFYPAYDNANK-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.15
Rot. Bonds10

About 1-[[1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-3-prop-2-ynoxypropan-2-ol

1-[[1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-3-prop-2-ynoxypropan-2-ol (PubChem CID 46015564) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is 1-[[1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name1-[[1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-3-prop-2-ynoxypropan-2-ol
PubChem CID46015564
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name1-[[1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOCC(O)CNC(c1nc(-c2ccc3c(c2)OCO3)no1)C(C)CC
InChIInChI=1S/C20H25N3O5/c1-4-8-25-11-15(24)10-21-18(13(3)5-2)20-22-19(23-28-20)14-6-7-16-17(9-14)27-12-26-16/h1,6-7,9,13,15,18,21,24H,5,8,10-12H2,2-3H3
InChIKeyGFEPFYPAYDNANK-UHFFFAOYSA-N
XLogP2.15
TPSA98.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of 1-[[1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-3-prop-2-ynoxypropan-2-ol (CID 46015564) is 1-[[1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for 1-[[1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for 1-[[1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-3-prop-2-ynoxypropan-2-ol is C#CCOCC(O)CNC(c1nc(-c2ccc3c(c2)OCO3)no1)C(C)CC.
What is the InChIKey of 1-[[1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-3-prop-2-ynoxypropan-2-ol?
The InChIKey is GFEPFYPAYDNANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-4-8-25-11-15(24)10-21-18(13(3)5-2)20-22-19(23-28-20)14-6-7-16-17(9-14)27-12-26-16/h1,6-7,9,13,15,18,21,24H,5,8,10-12H2,2-3H3.
What are the key properties of 1-[[1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-3-prop-2-ynoxypropan-2-ol?
1-[[1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 387.44 g/mol, XLogP of 2.15, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 46015564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).