2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]-2-methylpropan-1-ol

C22H28N4O4 — CID 59145472

IUPAC2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]-2-methylpropan-1-ol
SMILESCCOc1ccc(-c2nc(-c3ccnc(CNC(C)(C)CO)c3)no2)cc1OCC
InChIInChI=1S/C22H28N4O4/c1-5-28-18-8-7-16(12-19(18)29-6-2)21-25-20(26-30-21)15-9-10-23-17(11-15)13-24-22(3,4)14-27/h7-12,24,27H,5-6,13-14H2,1-4H3
InChIKeyJIFBNIHDIHRPLW-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.46
Rot. Bonds10

About 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]-2-methylpropan-1-ol

2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]-2-methylpropan-1-ol (PubChem CID 59145472) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]-2-methylpropan-1-ol
PubChem CID59145472
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]-2-methylpropan-1-ol
SMILESCCOc1ccc(-c2nc(-c3ccnc(CNC(C)(C)CO)c3)no2)cc1OCC
InChIInChI=1S/C22H28N4O4/c1-5-28-18-8-7-16(12-19(18)29-6-2)21-25-20(26-30-21)15-9-10-23-17(11-15)13-24-22(3,4)14-27/h7-12,24,27H,5-6,13-14H2,1-4H3
InChIKeyJIFBNIHDIHRPLW-UHFFFAOYSA-N
XLogP3.46
TPSA102.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-pyridinyl]methylamino]-2-methylpropan-1-ol?
The IUPAC name of 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]-2-methylpropan-1-ol (CID 59145472) is 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]-2-methylpropan-1-ol?
The canonical SMILES for 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]-2-methylpropan-1-ol is CCOc1ccc(-c2nc(-c3ccnc(CNC(C)(C)CO)c3)no2)cc1OCC.
What is the InChIKey of 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]-2-methylpropan-1-ol?
The InChIKey is JIFBNIHDIHRPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-5-28-18-8-7-16(12-19(18)29-6-2)21-25-20(26-30-21)15-9-10-23-17(11-15)13-24-22(3,4)14-27/h7-12,24,27H,5-6,13-14H2,1-4H3.
What are the key properties of 2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]-2-methylpropan-1-ol?
2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]-2-methylpropan-1-ol has a molecular weight of 412.49 g/mol, XLogP of 3.46, 10 rotatable bonds, 2 hydrogen bond donors, and 8 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-pyridinyl]methylamino]-2-methylpropan-1-ol is sourced from PubChem (CID 59145472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).