N-[(3-phenyl-5,6-dihydro-2H-1,2,4-oxadiazin-6-yl)methyl]cyclohexanamine;dihydrochloride

C16H25Cl2N3O — CID 20556837

IUPACN-[(3-phenyl-5,6-dihydro-2H-1,2,4-oxadiazin-6-yl)methyl]cyclohexanamine;dihydrochloride
SMILESCl.Cl.c1ccc(C2=NCC(CNC3CCCCC3)ON2)cc1
InChIInChI=1S/C16H23N3O.2ClH/c1-3-7-13(8-4-1)16-18-12-15(20-19-16)11-17-14-9-5-2-6-10-14;;/h1,3-4,7-8,14-15,17H,2,5-6,9-12H2,(H,18,19);2*1H
InChIKeySTQHSZJHWVTWSC-UHFFFAOYSA-N
MW346.30 g/mol
LogP3.10
Rot. Bonds4

About N-[(3-phenyl-5,6-dihydro-2H-1,2,4-oxadiazin-6-yl)methyl]cyclohexanamine;dihydrochloride

N-[(3-phenyl-5,6-dihydro-2H-1,2,4-oxadiazin-6-yl)methyl]cyclohexanamine;dihydrochloride (PubChem CID 20556837) has the molecular formula C16H25Cl2N3O and a molecular weight of 346.30 g/mol. Its IUPAC name is N-[(3-phenyl-5,6-dihydro-2H-1,2,4-oxadiazin-6-yl)methyl]cyclohexanamine;dihydrochloride.

Molecular Properties

Compound NameN-[(3-phenyl-5,6-dihydro-2H-1,2,4-oxadiazin-6-yl)methyl]cyclohexanamine;dihydrochloride
PubChem CID20556837
Molecular FormulaC16H25Cl2N3O
Molecular Weight346.30 g/mol
Exact Mass345.14
IUPAC NameN-[(3-phenyl-5,6-dihydro-2H-1,2,4-oxadiazin-6-yl)methyl]cyclohexanamine;dihydrochloride
SMILESCl.Cl.c1ccc(C2=NCC(CNC3CCCCC3)ON2)cc1
InChIInChI=1S/C16H23N3O.2ClH/c1-3-7-13(8-4-1)16-18-12-15(20-19-16)11-17-14-9-5-2-6-10-14;;/h1,3-4,7-8,14-15,17H,2,5-6,9-12H2,(H,18,19);2*1H
InChIKeySTQHSZJHWVTWSC-UHFFFAOYSA-N
XLogP3.10
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-phenyl-5,6-dihydro-2H-1,2,4-oxadiazin-6-yl)methyl]cyclohexanamine;dihydrochloride?
The IUPAC name of N-[(3-phenyl-5,6-dihydro-2H-1,2,4-oxadiazin-6-yl)methyl]cyclohexanamine;dihydrochloride (CID 20556837) is N-[(3-phenyl-5,6-dihydro-2H-1,2,4-oxadiazin-6-yl)methyl]cyclohexanamine;dihydrochloride.
What is the SMILES notation for N-[(3-phenyl-5,6-dihydro-2H-1,2,4-oxadiazin-6-yl)methyl]cyclohexanamine;dihydrochloride?
The canonical SMILES for N-[(3-phenyl-5,6-dihydro-2H-1,2,4-oxadiazin-6-yl)methyl]cyclohexanamine;dihydrochloride is Cl.Cl.c1ccc(C2=NCC(CNC3CCCCC3)ON2)cc1.
What is the InChIKey of N-[(3-phenyl-5,6-dihydro-2H-1,2,4-oxadiazin-6-yl)methyl]cyclohexanamine;dihydrochloride?
The InChIKey is STQHSZJHWVTWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O.2ClH/c1-3-7-13(8-4-1)16-18-12-15(20-19-16)11-17-14-9-5-2-6-10-14;;/h1,3-4,7-8,14-15,17H,2,5-6,9-12H2,(H,18,19);2*1H.
What are the key properties of N-[(3-phenyl-5,6-dihydro-2H-1,2,4-oxadiazin-6-yl)methyl]cyclohexanamine;dihydrochloride?
N-[(3-phenyl-5,6-dihydro-2H-1,2,4-oxadiazin-6-yl)methyl]cyclohexanamine;dihydrochloride has a molecular weight of 346.30 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-phenyl-5,6-dihydro-2H-1,2,4-oxadiazin-6-yl)methyl]cyclohexanamine;dihydrochloride is sourced from PubChem (CID 20556837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).