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

C17H22ClN3O2 — CID 42189863

IUPACN-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(oxan-4-yl)methanamine
SMILESCN(Cc1nc(Cc2ccccc2Cl)no1)CC1CCOCC1
InChIInChI=1S/C17H22ClN3O2/c1-21(11-13-6-8-22-9-7-13)12-17-19-16(20-23-17)10-14-4-2-3-5-15(14)18/h2-5,13H,6-12H2,1H3
InChIKeyWAKSCAGEXBZSLK-UHFFFAOYSA-N
MW335.84 g/mol
LogP3.17
Rot. Bonds6

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

N-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(oxan-4-yl)methanamine (PubChem CID 42189863) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is N-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(oxan-4-yl)methanamine.

Molecular Properties

Compound NameN-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(oxan-4-yl)methanamine
PubChem CID42189863
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC NameN-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(oxan-4-yl)methanamine
SMILESCN(Cc1nc(Cc2ccccc2Cl)no1)CC1CCOCC1
InChIInChI=1S/C17H22ClN3O2/c1-21(11-13-6-8-22-9-7-13)12-17-19-16(20-23-17)10-14-4-2-3-5-15(14)18/h2-5,13H,6-12H2,1H3
InChIKeyWAKSCAGEXBZSLK-UHFFFAOYSA-N
XLogP3.17
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(oxan-4-yl)methanamine?
The IUPAC name of N-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(oxan-4-yl)methanamine (CID 42189863) is N-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(oxan-4-yl)methanamine.
What is the SMILES notation for N-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(oxan-4-yl)methanamine?
The canonical SMILES for N-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(oxan-4-yl)methanamine is CN(Cc1nc(Cc2ccccc2Cl)no1)CC1CCOCC1.
What is the InChIKey of N-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(oxan-4-yl)methanamine?
The InChIKey is WAKSCAGEXBZSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c1-21(11-13-6-8-22-9-7-13)12-17-19-16(20-23-17)10-14-4-2-3-5-15(14)18/h2-5,13H,6-12H2,1H3.
What are the key properties of N-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(oxan-4-yl)methanamine?
N-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(oxan-4-yl)methanamine has a molecular weight of 335.84 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(oxan-4-yl)methanamine is sourced from PubChem (CID 42189863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).