N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-N',N'-diethylethane-1,2-diamine

C24H33N5O3 — CID 25110397

IUPACN-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-N',N'-diethylethane-1,2-diamine
SMILESCCOc1ccc(-c2nc(-c3ccnc(CNCCN(CC)CC)c3)no2)cc1OCC
InChIInChI=1S/C24H33N5O3/c1-5-29(6-2)14-13-25-17-20-15-18(11-12-26-20)23-27-24(32-28-23)19-9-10-21(30-7-3)22(16-19)31-8-4/h9-12,15-16,25H,5-8,13-14,17H2,1-4H3
InChIKeyHHECMYLVPPXZGB-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.03
Rot. Bonds13

About N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-N',N'-diethylethane-1,2-diamine

N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-N',N'-diethylethane-1,2-diamine (PubChem CID 25110397) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-N',N'-diethylethane-1,2-diamine
PubChem CID25110397
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC NameN-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-N',N'-diethylethane-1,2-diamine
SMILESCCOc1ccc(-c2nc(-c3ccnc(CNCCN(CC)CC)c3)no2)cc1OCC
InChIInChI=1S/C24H33N5O3/c1-5-29(6-2)14-13-25-17-20-15-18(11-12-26-20)23-27-24(32-28-23)19-9-10-21(30-7-3)22(16-19)31-8-4/h9-12,15-16,25H,5-8,13-14,17H2,1-4H3
InChIKeyHHECMYLVPPXZGB-UHFFFAOYSA-N
XLogP4.03
TPSA85.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-N',N'-diethylethane-1,2-diamine (CID 25110397) is N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-N',N'-diethylethane-1,2-diamine is CCOc1ccc(-c2nc(-c3ccnc(CNCCN(CC)CC)c3)no2)cc1OCC.
What is the InChIKey of N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-N',N'-diethylethane-1,2-diamine?
The InChIKey is HHECMYLVPPXZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-5-29(6-2)14-13-25-17-20-15-18(11-12-26-20)23-27-24(32-28-23)19-9-10-21(30-7-3)22(16-19)31-8-4/h9-12,15-16,25H,5-8,13-14,17H2,1-4H3.
What are the key properties of N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-N',N'-diethylethane-1,2-diamine?
N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-N',N'-diethylethane-1,2-diamine has a molecular weight of 439.56 g/mol, XLogP of 4.03, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 25110397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).