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

C23H20ClN3O2 — CID 55446419

IUPACN-benzyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline
SMILESCOc1ccc(N(Cc2ccccc2)Cc2nnc(-c3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C23H20ClN3O2/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
InChIKeyHMEDIJMRAZCNCS-UHFFFAOYSA-N
MW405.89 g/mol
LogP5.61
Rot. Bonds7

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

N-benzyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline (PubChem CID 55446419) has the molecular formula C23H20ClN3O2 and a molecular weight of 405.89 g/mol. Its IUPAC name is N-benzyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-benzyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline
PubChem CID55446419
Molecular FormulaC23H20ClN3O2
Molecular Weight405.89 g/mol
Exact Mass405.12
IUPAC NameN-benzyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline
SMILESCOc1ccc(N(Cc2ccccc2)Cc2nnc(-c3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C23H20ClN3O2/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
InChIKeyHMEDIJMRAZCNCS-UHFFFAOYSA-N
XLogP5.61
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.89
LogP ≤ 55.61
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-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline
CID 78826523
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
(2R)-1-[N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]anilino]propan-2-ol
CID 94824043
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(6-methoxynaphthalen-2-yl)-N-methylmethanamine
CID 46615095
2-(4-chlorophenyl)-5-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 27920170
4-methoxy-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-N-[(4-propan-2-ylphenyl)methyl]aniline
CID 78823277
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-(furan-2-ylmethyl)-1-phenylmethanamine
CID 51171811
1-(4-ethoxyphenyl)-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-methylmethanamine
CID 34689783
2-(4-chlorophenyl)-5-[[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazole
CID 53153717
2-(4-chlorophenyl)-N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]acetamide
CID 110320118
2-(2-chloroethyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 43513285

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline?
The IUPAC name of N-benzyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline (CID 55446419) is N-benzyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline.
What is the SMILES notation for N-benzyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline?
The canonical SMILES for N-benzyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline is COc1ccc(N(Cc2ccccc2)Cc2nnc(-c3ccc(Cl)cc3)o2)cc1.
What is the InChIKey of N-benzyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline?
The InChIKey is HMEDIJMRAZCNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O2/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-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline?
N-benzyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline has a molecular weight of 405.89 g/mol, XLogP of 5.61, 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-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methoxyaniline is sourced from PubChem (CID 55446419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).