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

C31H37N3O — CID 142670534

IUPACN-[[3-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-2-(4-phenylphenyl)ethanamine
SMILESCCCCCCCCc1noc(-c2cccc(CNCCc3ccc(-c4ccccc4)cc3)c2)n1
InChIInChI=1S/C31H37N3O/c1-2-3-4-5-6-10-16-30-33-31(35-34-30)29-15-11-12-26(23-29)24-32-22-21-25-17-19-28(20-18-25)27-13-8-7-9-14-27/h7-9,11-15,17-20,23,32H,2-6,10,16,21-22,24H2,1H3
InChIKeyOTAIYZPBVPHZEF-UHFFFAOYSA-N
MW467.66 g/mol
LogP7.64
Rot. Bonds14

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

N-[[3-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-2-(4-phenylphenyl)ethanamine (PubChem CID 142670534) has the molecular formula C31H37N3O and a molecular weight of 467.66 g/mol. Its IUPAC name is N-[[3-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-2-(4-phenylphenyl)ethanamine.

Molecular Properties

Compound NameN-[[3-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-2-(4-phenylphenyl)ethanamine
PubChem CID142670534
Molecular FormulaC31H37N3O
Molecular Weight467.66 g/mol
Exact Mass467.29
IUPAC NameN-[[3-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-2-(4-phenylphenyl)ethanamine
SMILESCCCCCCCCc1noc(-c2cccc(CNCCc3ccc(-c4ccccc4)cc3)c2)n1
InChIInChI=1S/C31H37N3O/c1-2-3-4-5-6-10-16-30-33-31(35-34-30)29-15-11-12-26(23-29)24-32-22-21-25-17-19-28(20-18-25)27-13-8-7-9-14-27/h7-9,11-15,17-20,23,32H,2-6,10,16,21-22,24H2,1H3
InChIKeyOTAIYZPBVPHZEF-UHFFFAOYSA-N
XLogP7.64
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.66
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-phenylphenyl)-N-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]ethanamine
CID 67186816
2-oxo-2-[(3-phenylphenyl)methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetic acid
CID 67186319
1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine
CID 67187973
N-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine
CID 67187456
N-[(3-phenylphenyl)methyl]butan-1-amine
CID 143730609
[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methylamino] 2-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
CID 123521284
3-benzyl-5-(4-propylphenyl)-1,2,4-oxadiazole
CID 3359504
N-oxido-N-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydronaphthalen-1-amine
CID 87768959
N-benzyl-2-(4-propylphenyl)ethanamine
CID 68807440
1-pentadecyl-4-phenylbenzene
CID 57166115
1,3-benzodioxol-5-yl-ethyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]azanium
CID 173223190
(1S)-1-(furan-2-yl)-N-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]ethanamine
CID 97231350

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-2-(4-phenylphenyl)ethanamine?
The IUPAC name of N-[[3-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-2-(4-phenylphenyl)ethanamine (CID 142670534) is N-[[3-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-2-(4-phenylphenyl)ethanamine.
What is the SMILES notation for N-[[3-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-2-(4-phenylphenyl)ethanamine?
The canonical SMILES for N-[[3-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-2-(4-phenylphenyl)ethanamine is CCCCCCCCc1noc(-c2cccc(CNCCc3ccc(-c4ccccc4)cc3)c2)n1.
What is the InChIKey of N-[[3-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-2-(4-phenylphenyl)ethanamine?
The InChIKey is OTAIYZPBVPHZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O/c1-2-3-4-5-6-10-16-30-33-31(35-34-30)29-15-11-12-26(23-29)24-32-22-21-25-17-19-28(20-18-25)27-13-8-7-9-14-27/h7-9,11-15,17-20,23,32H,2-6,10,16,21-22,24H2,1H3.
What are the key properties of N-[[3-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-2-(4-phenylphenyl)ethanamine?
N-[[3-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-2-(4-phenylphenyl)ethanamine has a molecular weight of 467.66 g/mol, XLogP of 7.64, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-2-(4-phenylphenyl)ethanamine is sourced from PubChem (CID 142670534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).