2-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N,N-diethylethanamine

C27H35N3O3 — CID 126612740

IUPAC2-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N,N-diethylethanamine
SMILESCCOc1ccc(-c2nc(-c3cccc4c3CCC4CCN(CC)CC)no2)cc1OCC
InChIInChI=1S/C27H35N3O3/c1-5-30(6-2)17-16-19-12-14-22-21(19)10-9-11-23(22)26-28-27(33-29-26)20-13-15-24(31-7-3)25(18-20)32-8-4/h9-11,13,15,18-19H,5-8,12,14,16-17H2,1-4H3
InChIKeyOZDOLJQTAIWAAF-UHFFFAOYSA-N
MW449.60 g/mol
LogP5.96
Rot. Bonds11

About 2-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N,N-diethylethanamine

2-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N,N-diethylethanamine (PubChem CID 126612740) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 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]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N,N-diethylethanamine
PubChem CID126612740
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name2-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N,N-diethylethanamine
SMILESCCOc1ccc(-c2nc(-c3cccc4c3CCC4CCN(CC)CC)no2)cc1OCC
InChIInChI=1S/C27H35N3O3/c1-5-30(6-2)17-16-19-12-14-22-21(19)10-9-11-23(22)26-28-27(33-29-26)20-13-15-24(31-7-3)25(18-20)32-8-4/h9-11,13,15,18-19H,5-8,12,14,16-17H2,1-4H3
InChIKeyOZDOLJQTAIWAAF-UHFFFAOYSA-N
XLogP5.96
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N,N-diethylethanamine with MolForge

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Related Compounds

Cym5442
CID 25110406
3-(4-Tert-butylphenyl)-5-(2,3-dihydro-1-benzofuran-5-yl)-1,2,4-oxadiazole
CID 2810518
5-(1,3-Benzodioxol-5-yl)-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 893001
3-(3,4-Dimethoxybenzyl)-5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 645424
5-(3,4-Diethoxyphenyl)-3-phenyl-1,2,4-oxadiazole
CID 3156036
5-(1,3-Benzodioxol-5-yl)-3-phenyl-1,2,4-oxadiazole
CID 6458298
4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol
CID 25110382
4-(5-(4-isopropoxy-3-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-ol
CID 25110504
4-(5-(4-ethoxy-3-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-ol
CID 25110505
2-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]guanidine
CID 52938548
(R)-4-(5-(3-cyano-4-isopropoxyphenyl)-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl acetate
CID 52938677
(1R)-4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-ol
CID 52938804

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]-N,N-diethylethanamine?
The IUPAC name of 2-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N,N-diethylethanamine (CID 126612740) is 2-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N,N-diethylethanamine.
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]-N,N-diethylethanamine?
The canonical SMILES for 2-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N,N-diethylethanamine is CCOc1ccc(-c2nc(-c3cccc4c3CCC4CCN(CC)CC)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]-N,N-diethylethanamine?
The InChIKey is OZDOLJQTAIWAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-5-30(6-2)17-16-19-12-14-22-21(19)10-9-11-23(22)26-28-27(33-29-26)20-13-15-24(31-7-3)25(18-20)32-8-4/h9-11,13,15,18-19H,5-8,12,14,16-17H2,1-4H3.
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]-N,N-diethylethanamine?
2-[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-N,N-diethylethanamine has a molecular weight of 449.60 g/mol, XLogP of 5.96, 11 rotatable bonds, 0 hydrogen bond donors, and 6 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]-N,N-diethylethanamine is sourced from PubChem (CID 126612740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).