N-methyl-4-(methylideneamino)-6-[5-(4-phenoxycyclohexyl)-1,2,4-oxadiazol-3-yl]-N-phenyl-1,3,5-triazin-2-amine

C25H25N7O2 — CID 123317031

IUPACN-methyl-4-(methylideneamino)-6-[5-(4-phenoxycyclohexyl)-1,2,4-oxadiazol-3-yl]-N-phenyl-1,3,5-triazin-2-amine
SMILESC=Nc1nc(-c2noc(C3CCC(Oc4ccccc4)CC3)n2)nc(N(C)c2ccccc2)n1
InChIInChI=1S/C25H25N7O2/c1-26-24-28-21(29-25(30-24)32(2)18-9-5-3-6-10-18)22-27-23(34-31-22)17-13-15-20(16-14-17)33-19-11-7-4-8-12-19/h3-12,17,20H,1,13-16H2,2H3
InChIKeyQKCSSWABAXEKPR-UHFFFAOYSA-N
MW455.52 g/mol
LogP5.13
Rot. Bonds7

About N-methyl-4-(methylideneamino)-6-[5-(4-phenoxycyclohexyl)-1,2,4-oxadiazol-3-yl]-N-phenyl-1,3,5-triazin-2-amine

N-methyl-4-(methylideneamino)-6-[5-(4-phenoxycyclohexyl)-1,2,4-oxadiazol-3-yl]-N-phenyl-1,3,5-triazin-2-amine (PubChem CID 123317031) has the molecular formula C25H25N7O2 and a molecular weight of 455.52 g/mol. Its IUPAC name is N-methyl-4-(methylideneamino)-6-[5-(4-phenoxycyclohexyl)-1,2,4-oxadiazol-3-yl]-N-phenyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-methyl-4-(methylideneamino)-6-[5-(4-phenoxycyclohexyl)-1,2,4-oxadiazol-3-yl]-N-phenyl-1,3,5-triazin-2-amine
PubChem CID123317031
Molecular FormulaC25H25N7O2
Molecular Weight455.52 g/mol
Exact Mass455.21
IUPAC NameN-methyl-4-(methylideneamino)-6-[5-(4-phenoxycyclohexyl)-1,2,4-oxadiazol-3-yl]-N-phenyl-1,3,5-triazin-2-amine
SMILESC=Nc1nc(-c2noc(C3CCC(Oc4ccccc4)CC3)n2)nc(N(C)c2ccccc2)n1
InChIInChI=1S/C25H25N7O2/c1-26-24-28-21(29-25(30-24)32(2)18-9-5-3-6-10-18)22-27-23(34-31-22)17-13-15-20(16-14-17)33-19-11-7-4-8-12-19/h3-12,17,20H,1,13-16H2,2H3
InChIKeyQKCSSWABAXEKPR-UHFFFAOYSA-N
XLogP5.13
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.52
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(methylideneamino)-6-[5-(4-phenoxycyclohexyl)-1,2,4-oxadiazol-3-yl]-N-phenyl-1,3,5-triazin-2-amine?
The IUPAC name of N-methyl-4-(methylideneamino)-6-[5-(4-phenoxycyclohexyl)-1,2,4-oxadiazol-3-yl]-N-phenyl-1,3,5-triazin-2-amine (CID 123317031) is N-methyl-4-(methylideneamino)-6-[5-(4-phenoxycyclohexyl)-1,2,4-oxadiazol-3-yl]-N-phenyl-1,3,5-triazin-2-amine.
What is the SMILES notation for N-methyl-4-(methylideneamino)-6-[5-(4-phenoxycyclohexyl)-1,2,4-oxadiazol-3-yl]-N-phenyl-1,3,5-triazin-2-amine?
The canonical SMILES for N-methyl-4-(methylideneamino)-6-[5-(4-phenoxycyclohexyl)-1,2,4-oxadiazol-3-yl]-N-phenyl-1,3,5-triazin-2-amine is C=Nc1nc(-c2noc(C3CCC(Oc4ccccc4)CC3)n2)nc(N(C)c2ccccc2)n1.
What is the InChIKey of N-methyl-4-(methylideneamino)-6-[5-(4-phenoxycyclohexyl)-1,2,4-oxadiazol-3-yl]-N-phenyl-1,3,5-triazin-2-amine?
The InChIKey is QKCSSWABAXEKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O2/c1-26-24-28-21(29-25(30-24)32(2)18-9-5-3-6-10-18)22-27-23(34-31-22)17-13-15-20(16-14-17)33-19-11-7-4-8-12-19/h3-12,17,20H,1,13-16H2,2H3.
What are the key properties of N-methyl-4-(methylideneamino)-6-[5-(4-phenoxycyclohexyl)-1,2,4-oxadiazol-3-yl]-N-phenyl-1,3,5-triazin-2-amine?
N-methyl-4-(methylideneamino)-6-[5-(4-phenoxycyclohexyl)-1,2,4-oxadiazol-3-yl]-N-phenyl-1,3,5-triazin-2-amine has a molecular weight of 455.52 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(methylideneamino)-6-[5-(4-phenoxycyclohexyl)-1,2,4-oxadiazol-3-yl]-N-phenyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 123317031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).