N-[[4-(2-methoxyethoxy)phenyl]methyl]-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine

C21H25N3O4 — CID 119138645

IUPACN-[[4-(2-methoxyethoxy)phenyl]methyl]-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCOCCOc1ccc(CNC(C)c2nc(-c3cccc(OC)c3)no2)cc1
InChIInChI=1S/C21H25N3O4/c1-15(22-14-16-7-9-18(10-8-16)27-12-11-25-2)21-23-20(24-28-21)17-5-4-6-19(13-17)26-3/h4-10,13,15,22H,11-12,14H2,1-3H3
InChIKeyOZAUWNPUQRWMRT-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.62
Rot. Bonds10

About N-[[4-(2-methoxyethoxy)phenyl]methyl]-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine

N-[[4-(2-methoxyethoxy)phenyl]methyl]-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine (PubChem CID 119138645) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is N-[[4-(2-methoxyethoxy)phenyl]methyl]-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine.

Molecular Properties

Compound NameN-[[4-(2-methoxyethoxy)phenyl]methyl]-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
PubChem CID119138645
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC NameN-[[4-(2-methoxyethoxy)phenyl]methyl]-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCOCCOc1ccc(CNC(C)c2nc(-c3cccc(OC)c3)no2)cc1
InChIInChI=1S/C21H25N3O4/c1-15(22-14-16-7-9-18(10-8-16)27-12-11-25-2)21-23-20(24-28-21)17-5-4-6-19(13-17)26-3/h4-10,13,15,22H,11-12,14H2,1-3H3
InChIKeyOZAUWNPUQRWMRT-UHFFFAOYSA-N
XLogP3.62
TPSA78.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-methoxyethoxy)phenyl]methyl]-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine?
The IUPAC name of N-[[4-(2-methoxyethoxy)phenyl]methyl]-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine (CID 119138645) is N-[[4-(2-methoxyethoxy)phenyl]methyl]-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine.
What is the SMILES notation for N-[[4-(2-methoxyethoxy)phenyl]methyl]-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine?
The canonical SMILES for N-[[4-(2-methoxyethoxy)phenyl]methyl]-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine is COCCOc1ccc(CNC(C)c2nc(-c3cccc(OC)c3)no2)cc1.
What is the InChIKey of N-[[4-(2-methoxyethoxy)phenyl]methyl]-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine?
The InChIKey is OZAUWNPUQRWMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-15(22-14-16-7-9-18(10-8-16)27-12-11-25-2)21-23-20(24-28-21)17-5-4-6-19(13-17)26-3/h4-10,13,15,22H,11-12,14H2,1-3H3.
What are the key properties of N-[[4-(2-methoxyethoxy)phenyl]methyl]-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine?
N-[[4-(2-methoxyethoxy)phenyl]methyl]-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine has a molecular weight of 383.45 g/mol, XLogP of 3.62, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methoxyethoxy)phenyl]methyl]-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine is sourced from PubChem (CID 119138645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).