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

C23H20FN3O2 — CID 78826523

IUPACN-benzyl-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline
SMILESCOc1ccc(N(Cc2ccccc2)Cc2nnc(-c3ccc(F)cc3)o2)cc1
InChIInChI=1S/C23H20FN3O2/c1-28-21-13-11-20(12-14-21)27(15-17-5-3-2-4-6-17)16-22-25-26-23(29-22)18-7-9-19(24)10-8-18/h2-14H,15-16H2,1H3
InChIKeyIFIYBFGMAQSIMB-UHFFFAOYSA-N
MW389.43 g/mol
LogP5.09
Rot. Bonds7

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

N-benzyl-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline (PubChem CID 78826523) has the molecular formula C23H20FN3O2 and a molecular weight of 389.43 g/mol. Its IUPAC name is N-benzyl-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-benzyl-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline
PubChem CID78826523
Molecular FormulaC23H20FN3O2
Molecular Weight389.43 g/mol
Exact Mass389.15
IUPAC NameN-benzyl-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline
SMILESCOc1ccc(N(Cc2ccccc2)Cc2nnc(-c3ccc(F)cc3)o2)cc1
InChIInChI=1S/C23H20FN3O2/c1-28-21-13-11-20(12-14-21)27(15-17-5-3-2-4-6-17)16-22-25-26-23(29-22)18-7-9-19(24)10-8-18/h2-14H,15-16H2,1H3
InChIKeyIFIYBFGMAQSIMB-UHFFFAOYSA-N
XLogP5.09
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.43
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline
CID 55446419
N-benzyl-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110652871
N-benzyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 2982833
(1R)-1-(4-fluorophenyl)-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-methyl-1-phenylmethanamine
CID 30943877
2-(4-fluorophenyl)-5-[4-(4-methoxyphenyl)phenyl]-1,3,4-oxadiazole
CID 102032251
1-(4-ethoxyphenyl)-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-methylmethanamine
CID 34689783
N-methyl-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylmethanamine;hydrochloride
CID 171326059
1-N,1-N,4-N,4-N-tetrakis[(4-methoxyphenyl)methyl]benzene-1,4-diamine
CID 21254489
1-(N-benzyl-4-methoxyanilino)-3-(4-fluorophenoxy)propan-2-ol
CID 18204350
4-methoxy-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-N-[(4-propan-2-ylphenyl)methyl]aniline
CID 78823277
3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-(4-methoxyphenyl)propanamide
CID 110334066
[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanol
CID 3041371

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline?
The IUPAC name of N-benzyl-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline (CID 78826523) is N-benzyl-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline.
What is the SMILES notation for N-benzyl-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline?
The canonical SMILES for N-benzyl-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline is COc1ccc(N(Cc2ccccc2)Cc2nnc(-c3ccc(F)cc3)o2)cc1.
What is the InChIKey of N-benzyl-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline?
The InChIKey is IFIYBFGMAQSIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O2/c1-28-21-13-11-20(12-14-21)27(15-17-5-3-2-4-6-17)16-22-25-26-23(29-22)18-7-9-19(24)10-8-18/h2-14H,15-16H2,1H3.
What are the key properties of N-benzyl-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline?
N-benzyl-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline has a molecular weight of 389.43 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline is sourced from PubChem (CID 78826523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).