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

C17H21N3O2 — CID 25219232

IUPAC4-[5-[[cyclohexyl(methyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzaldehyde
SMILESCN(Cc1nc(-c2ccc(C=O)cc2)no1)C1CCCCC1
InChIInChI=1S/C17H21N3O2/c1-20(15-5-3-2-4-6-15)11-16-18-17(19-22-16)14-9-7-13(12-21)8-10-14/h7-10,12,15H,2-6,11H2,1H3
InChIKeyLLCOZNIKIPMUFZ-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.31
Rot. Bonds5

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

4-[5-[[cyclohexyl(methyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzaldehyde (PubChem CID 25219232) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-[5-[[cyclohexyl(methyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzaldehyde.

Molecular Properties

Compound Name4-[5-[[cyclohexyl(methyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzaldehyde
PubChem CID25219232
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name4-[5-[[cyclohexyl(methyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzaldehyde
SMILESCN(Cc1nc(-c2ccc(C=O)cc2)no1)C1CCCCC1
InChIInChI=1S/C17H21N3O2/c1-20(15-5-3-2-4-6-15)11-16-18-17(19-22-16)14-9-7-13(12-21)8-10-14/h7-10,12,15H,2-6,11H2,1H3
InChIKeyLLCOZNIKIPMUFZ-UHFFFAOYSA-N
XLogP3.31
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[4-(2-aminopropyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methylcyclohexanamine
CID 170864938
N-cyclohexyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexanamine
CID 2951433
N-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-amine
CID 43607543
N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119913209
N-methyl-N-[[3-[4-(3-morpholin-4-ylpropyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexanamine;hydrochloride
CID 170870784
2-[[cyclohexyl(methyl)amino]methyl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 112771046
N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]azetidin-3-amine
CID 66188094
4-tert-butyl-N-cyclohexyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 8835715
N-[[3-[4-(3-aminopropyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyloxan-4-amine
CID 170868036
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-cyclohexyl-3,5-dimethylbenzamide
CID 8875279
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpyrrolidin-3-amine
CID 63301628
N-cyclohexyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 2243647

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[cyclohexyl(methyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzaldehyde?
The IUPAC name of 4-[5-[[cyclohexyl(methyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzaldehyde (CID 25219232) is 4-[5-[[cyclohexyl(methyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzaldehyde.
What is the SMILES notation for 4-[5-[[cyclohexyl(methyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzaldehyde?
The canonical SMILES for 4-[5-[[cyclohexyl(methyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzaldehyde is CN(Cc1nc(-c2ccc(C=O)cc2)no1)C1CCCCC1.
What is the InChIKey of 4-[5-[[cyclohexyl(methyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzaldehyde?
The InChIKey is LLCOZNIKIPMUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-20(15-5-3-2-4-6-15)11-16-18-17(19-22-16)14-9-7-13(12-21)8-10-14/h7-10,12,15H,2-6,11H2,1H3.
What are the key properties of 4-[5-[[cyclohexyl(methyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzaldehyde?
4-[5-[[cyclohexyl(methyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzaldehyde has a molecular weight of 299.37 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[cyclohexyl(methyl)amino]methyl]-1,2,4-oxadiazol-3-yl]benzaldehyde is sourced from PubChem (CID 25219232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).