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

C20H23N3O — CID 119139052

IUPAC1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(2,4-dimethylphenyl)methyl]ethanamine
SMILESCc1ccc(CNC(C)c2nc(Cc3ccccc3)no2)c(C)c1
InChIInChI=1S/C20H23N3O/c1-14-9-10-18(15(2)11-14)13-21-16(3)20-22-19(23-24-20)12-17-7-5-4-6-8-17/h4-11,16,21H,12-13H2,1-3H3
InChIKeyIRQORIYITFBCCW-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.13
Rot. Bonds6

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

1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(2,4-dimethylphenyl)methyl]ethanamine (PubChem CID 119139052) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(2,4-dimethylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(2,4-dimethylphenyl)methyl]ethanamine
PubChem CID119139052
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(2,4-dimethylphenyl)methyl]ethanamine
SMILESCc1ccc(CNC(C)c2nc(Cc3ccccc3)no2)c(C)c1
InChIInChI=1S/C20H23N3O/c1-14-9-10-18(15(2)11-14)13-21-16(3)20-22-19(23-24-20)12-17-7-5-4-6-8-17/h4-11,16,21H,12-13H2,1-3H3
InChIKeyIRQORIYITFBCCW-UHFFFAOYSA-N
XLogP4.13
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 119139047
1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
CID 119139053
N-[2-[[1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]phenyl]acetamide
CID 119139107
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-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine
CID 119138100
(1R)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-(thiadiazol-4-ylmethyl)ethanamine
CID 99834031
1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]ethanamine
CID 119139022
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-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 119139027
N-benzyl-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 130841233
3-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-ethylbutan-2-amine
CID 63347609

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(2,4-dimethylphenyl)methyl]ethanamine?
The IUPAC name of 1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(2,4-dimethylphenyl)methyl]ethanamine (CID 119139052) is 1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(2,4-dimethylphenyl)methyl]ethanamine.
What is the SMILES notation for 1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(2,4-dimethylphenyl)methyl]ethanamine?
The canonical SMILES for 1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(2,4-dimethylphenyl)methyl]ethanamine is Cc1ccc(CNC(C)c2nc(Cc3ccccc3)no2)c(C)c1.
What is the InChIKey of 1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(2,4-dimethylphenyl)methyl]ethanamine?
The InChIKey is IRQORIYITFBCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c1-14-9-10-18(15(2)11-14)13-21-16(3)20-22-19(23-24-20)12-17-7-5-4-6-8-17/h4-11,16,21H,12-13H2,1-3H3.
What are the key properties of 1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(2,4-dimethylphenyl)methyl]ethanamine?
1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(2,4-dimethylphenyl)methyl]ethanamine has a molecular weight of 321.42 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-[(2,4-dimethylphenyl)methyl]ethanamine is sourced from PubChem (CID 119139052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).