2-[[cyclohexyl(methyl)amino]methyl]-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline

C23H27FN4O — CID 78795327

IUPAC2-[[cyclohexyl(methyl)amino]methyl]-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
SMILESCN(Cc1ccccc1NCc1nnc(-c2ccc(F)cc2)o1)C1CCCCC1
InChIInChI=1S/C23H27FN4O/c1-28(20-8-3-2-4-9-20)16-18-7-5-6-10-21(18)25-15-22-26-27-23(29-22)17-11-13-19(24)14-12-17/h5-7,10-14,20,25H,2-4,8-9,15-16H2,1H3
InChIKeyGYOBRUSFICMUCI-UHFFFAOYSA-N
MW394.49 g/mol
LogP5.25
Rot. Bonds7

About 2-[[cyclohexyl(methyl)amino]methyl]-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline

2-[[cyclohexyl(methyl)amino]methyl]-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline (PubChem CID 78795327) has the molecular formula C23H27FN4O and a molecular weight of 394.49 g/mol. Its IUPAC name is 2-[[cyclohexyl(methyl)amino]methyl]-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline.

Molecular Properties

Compound Name2-[[cyclohexyl(methyl)amino]methyl]-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
PubChem CID78795327
Molecular FormulaC23H27FN4O
Molecular Weight394.49 g/mol
Exact Mass394.22
IUPAC Name2-[[cyclohexyl(methyl)amino]methyl]-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
SMILESCN(Cc1ccccc1NCc1nnc(-c2ccc(F)cc2)o1)C1CCCCC1
InChIInChI=1S/C23H27FN4O/c1-28(20-8-3-2-4-9-20)16-18-7-5-6-10-21(18)25-15-22-26-27-23(29-22)17-11-13-19(24)14-12-17/h5-7,10-14,20,25H,2-4,8-9,15-16H2,1H3
InChIKeyGYOBRUSFICMUCI-UHFFFAOYSA-N
XLogP5.25
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.49
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[cyclohexyl(methyl)amino]methyl]-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The IUPAC name of 2-[[cyclohexyl(methyl)amino]methyl]-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline (CID 78795327) is 2-[[cyclohexyl(methyl)amino]methyl]-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline.
What is the SMILES notation for 2-[[cyclohexyl(methyl)amino]methyl]-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The canonical SMILES for 2-[[cyclohexyl(methyl)amino]methyl]-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline is CN(Cc1ccccc1NCc1nnc(-c2ccc(F)cc2)o1)C1CCCCC1.
What is the InChIKey of 2-[[cyclohexyl(methyl)amino]methyl]-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The InChIKey is GYOBRUSFICMUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O/c1-28(20-8-3-2-4-9-20)16-18-7-5-6-10-21(18)25-15-22-26-27-23(29-22)17-11-13-19(24)14-12-17/h5-7,10-14,20,25H,2-4,8-9,15-16H2,1H3.
What are the key properties of 2-[[cyclohexyl(methyl)amino]methyl]-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
2-[[cyclohexyl(methyl)amino]methyl]-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline has a molecular weight of 394.49 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclohexyl(methyl)amino]methyl]-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline is sourced from PubChem (CID 78795327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).