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

C23H28N4O — CID 112771046

IUPAC2-[[cyclohexyl(methyl)amino]methyl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline
SMILESCN(Cc1ccccc1NCc1nc(-c2ccccc2)no1)C1CCCCC1
InChIInChI=1S/C23H28N4O/c1-27(20-13-6-3-7-14-20)17-19-12-8-9-15-21(19)24-16-22-25-23(26-28-22)18-10-4-2-5-11-18/h2,4-5,8-12,15,20,24H,3,6-7,13-14,16-17H2,1H3
InChIKeyNBEINUFBRMAOQQ-UHFFFAOYSA-N
MW376.50 g/mol
LogP5.11
Rot. Bonds7

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

2-[[cyclohexyl(methyl)amino]methyl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline (PubChem CID 112771046) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-[[cyclohexyl(methyl)amino]methyl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name2-[[cyclohexyl(methyl)amino]methyl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline
PubChem CID112771046
Molecular FormulaC23H28N4O
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC Name2-[[cyclohexyl(methyl)amino]methyl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline
SMILESCN(Cc1ccccc1NCc1nc(-c2ccccc2)no1)C1CCCCC1
InChIInChI=1S/C23H28N4O/c1-27(20-13-6-3-7-14-20)17-19-12-8-9-15-21(19)24-16-22-25-23(26-28-22)18-10-4-2-5-11-18/h2,4-5,8-12,15,20,24H,3,6-7,13-14,16-17H2,1H3
InChIKeyNBEINUFBRMAOQQ-UHFFFAOYSA-N
XLogP5.11
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 55.11
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-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The IUPAC name of 2-[[cyclohexyl(methyl)amino]methyl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline (CID 112771046) is 2-[[cyclohexyl(methyl)amino]methyl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline.
What is the SMILES notation for 2-[[cyclohexyl(methyl)amino]methyl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The canonical SMILES for 2-[[cyclohexyl(methyl)amino]methyl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline is CN(Cc1ccccc1NCc1nc(-c2ccccc2)no1)C1CCCCC1.
What is the InChIKey of 2-[[cyclohexyl(methyl)amino]methyl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The InChIKey is NBEINUFBRMAOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O/c1-27(20-13-6-3-7-14-20)17-19-12-8-9-15-21(19)24-16-22-25-23(26-28-22)18-10-4-2-5-11-18/h2,4-5,8-12,15,20,24H,3,6-7,13-14,16-17H2,1H3.
What are the key properties of 2-[[cyclohexyl(methyl)amino]methyl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline?
2-[[cyclohexyl(methyl)amino]methyl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline has a molecular weight of 376.50 g/mol, XLogP of 5.11, 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-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline is sourced from PubChem (CID 112771046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).