2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpropan-1-ol

C25H31N3O4 — CID 25110383

IUPAC2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpropan-1-ol
SMILESCCOc1ccc(-c2nc(-c3cccc4c3CCC4NC(C)(C)CO)no2)cc1OCC
InChIInChI=1S/C25H31N3O4/c1-5-30-21-13-10-16(14-22(21)31-6-2)24-26-23(28-32-24)19-9-7-8-18-17(19)11-12-20(18)27-25(3,4)15-29/h7-10,13-14,20,27,29H,5-6,11-12,15H2,1-4H3
InChIKeyUXQOTHZPRBCDJX-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.55
Rot. Bonds9

About 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpropan-1-ol

2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpropan-1-ol (PubChem CID 25110383) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpropan-1-ol
PubChem CID25110383
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpropan-1-ol
SMILESCCOc1ccc(-c2nc(-c3cccc4c3CCC4NC(C)(C)CO)no2)cc1OCC
InChIInChI=1S/C25H31N3O4/c1-5-30-21-13-10-16(14-22(21)31-6-2)24-26-23(28-32-24)19-9-7-8-18-17(19)11-12-20(18)27-25(3,4)15-29/h7-10,13-14,20,27,29H,5-6,11-12,15H2,1-4H3
InChIKeyUXQOTHZPRBCDJX-UHFFFAOYSA-N
XLogP4.55
TPSA89.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpropan-1-ol?
The IUPAC name of 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpropan-1-ol (CID 25110383) is 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpropan-1-ol?
The canonical SMILES for 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpropan-1-ol is CCOc1ccc(-c2nc(-c3cccc4c3CCC4NC(C)(C)CO)no2)cc1OCC.
What is the InChIKey of 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpropan-1-ol?
The InChIKey is UXQOTHZPRBCDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-5-30-21-13-10-16(14-22(21)31-6-2)24-26-23(28-32-24)19-9-7-8-18-17(19)11-12-20(18)27-25(3,4)15-29/h7-10,13-14,20,27,29H,5-6,11-12,15H2,1-4H3.
What are the key properties of 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpropan-1-ol?
2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpropan-1-ol has a molecular weight of 437.54 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methylpropan-1-ol is sourced from PubChem (CID 25110383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).