1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine

C21H25N3O4 — CID 119139053

IUPAC1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
SMILESCOc1ccc(CNC(C)c2nc(Cc3ccccc3)no2)c(OC)c1OC
InChIInChI=1S/C21H25N3O4/c1-14(21-23-18(24-28-21)12-15-8-6-5-7-9-15)22-13-16-10-11-17(25-2)20(27-4)19(16)26-3/h5-11,14,22H,12-13H2,1-4H3
InChIKeyDBDKDOBILAWUKH-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.54
Rot. Bonds9

About 1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine

1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine (PubChem CID 119139053) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
PubChem CID119139053
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
SMILESCOc1ccc(CNC(C)c2nc(Cc3ccccc3)no2)c(OC)c1OC
InChIInChI=1S/C21H25N3O4/c1-14(21-23-18(24-28-21)12-15-8-6-5-7-9-15)22-13-16-10-11-17(25-2)20(27-4)19(16)26-3/h5-11,14,22H,12-13H2,1-4H3
InChIKeyDBDKDOBILAWUKH-UHFFFAOYSA-N
XLogP3.54
TPSA78.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(2,4-dimethylphenyl)methyl]ethanamine
CID 119139052
N-[2-[[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]phenyl]acetamide
CID 119139107
1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 119139047
N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]propan-2-amine
CID 119138999
1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 119139027
(1R)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-(thiadiazol-4-ylmethyl)ethanamine
CID 99834031
N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-phenylbutan-1-amine
CID 119139089
N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-2-bromoprop-2-en-1-amine
CID 122141386
1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine
CID 119138100
N-[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-1-methoxyhexan-2-amine
CID 119139102
1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]ethanamine
CID 119139022
(1R)-1,2-diphenyl-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
CID 1368185

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine?
The IUPAC name of 1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine (CID 119139053) is 1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine?
The canonical SMILES for 1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine is COc1ccc(CNC(C)c2nc(Cc3ccccc3)no2)c(OC)c1OC.
What is the InChIKey of 1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine?
The InChIKey is DBDKDOBILAWUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-14(21-23-18(24-28-21)12-15-8-6-5-7-9-15)22-13-16-10-11-17(25-2)20(27-4)19(16)26-3/h5-11,14,22H,12-13H2,1-4H3.
What are the key properties of 1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine?
1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine has a molecular weight of 383.45 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 119139053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).