3-N-(cyclohexylmethyl)-5-N-methyl-2,4-diazabicyclo[5.5.0]dodeca-7,9,11-triene-3,5-diimine

C18H26N4 — CID 142228836

IUPAC3-N-(cyclohexylmethyl)-5-N-methyl-2,4-diazabicyclo[5.5.0]dodeca-7,9,11-triene-3,5-diimine
SMILESC/N=C1\CC2=CC=CC=CC2N/C(=N/CC2CCCCC2)N1
InChIInChI=1S/C18H26N4/c1-19-17-12-15-10-6-3-7-11-16(15)21-18(22-17)20-13-14-8-4-2-5-9-14/h3,6-7,10-11,14,16H,2,4-5,8-9,12-13H2,1H3,(H2,19,20,21,22)
InChIKeyLKGMNBKOXGPNMU-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.95
Rot. Bonds2

About 3-N-(cyclohexylmethyl)-5-N-methyl-2,4-diazabicyclo[5.5.0]dodeca-7,9,11-triene-3,5-diimine

3-N-(cyclohexylmethyl)-5-N-methyl-2,4-diazabicyclo[5.5.0]dodeca-7,9,11-triene-3,5-diimine (PubChem CID 142228836) has the molecular formula C18H26N4 and a molecular weight of 298.43 g/mol. Its IUPAC name is 3-N-(cyclohexylmethyl)-5-N-methyl-2,4-diazabicyclo[5.5.0]dodeca-7,9,11-triene-3,5-diimine.

Molecular Properties

Compound Name3-N-(cyclohexylmethyl)-5-N-methyl-2,4-diazabicyclo[5.5.0]dodeca-7,9,11-triene-3,5-diimine
PubChem CID142228836
Molecular FormulaC18H26N4
Molecular Weight298.43 g/mol
Exact Mass298.22
IUPAC Name3-N-(cyclohexylmethyl)-5-N-methyl-2,4-diazabicyclo[5.5.0]dodeca-7,9,11-triene-3,5-diimine
SMILESC/N=C1\CC2=CC=CC=CC2N/C(=N/CC2CCCCC2)N1
InChIInChI=1S/C18H26N4/c1-19-17-12-15-10-6-3-7-11-16(15)21-18(22-17)20-13-14-8-4-2-5-9-14/h3,6-7,10-11,14,16H,2,4-5,8-9,12-13H2,1H3,(H2,19,20,21,22)
InChIKeyLKGMNBKOXGPNMU-UHFFFAOYSA-N
XLogP2.95
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-N-(cyclohexylmethyl)-5-N-methyl-2,4-diazabicyclo[5.5.0]dodeca-7,9,11-triene-3,5-diimine with MolForge

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Related Compounds

2-N-(cyclohexylmethyl)-4-N-propan-2-yl-1,9a-dihydrocyclohepta[d]pyrimidine-2,4-diimine
CID 142228503
3-(Cyclohexylmethylimino)-2,4-diazabicyclo[5.5.0]dodeca-4,7,9,11-tetraen-5-amine
CID 142229283
4-N,4-N-dimethyl-2-N-[(4R)-4-methylcycloheptyl]-9aH-cyclohepta[d]pyrimidine-2,4-diamine
CID 142230577

Frequently Asked Questions

What is the IUPAC name of 3-N-(cyclohexylmethyl)-5-N-methyl-2,4-diazabicyclo[5.5.0]dodeca-7,9,11-triene-3,5-diimine?
The IUPAC name of 3-N-(cyclohexylmethyl)-5-N-methyl-2,4-diazabicyclo[5.5.0]dodeca-7,9,11-triene-3,5-diimine (CID 142228836) is 3-N-(cyclohexylmethyl)-5-N-methyl-2,4-diazabicyclo[5.5.0]dodeca-7,9,11-triene-3,5-diimine.
What is the SMILES notation for 3-N-(cyclohexylmethyl)-5-N-methyl-2,4-diazabicyclo[5.5.0]dodeca-7,9,11-triene-3,5-diimine?
The canonical SMILES for 3-N-(cyclohexylmethyl)-5-N-methyl-2,4-diazabicyclo[5.5.0]dodeca-7,9,11-triene-3,5-diimine is C/N=C1\CC2=CC=CC=CC2N/C(=N/CC2CCCCC2)N1.
What is the InChIKey of 3-N-(cyclohexylmethyl)-5-N-methyl-2,4-diazabicyclo[5.5.0]dodeca-7,9,11-triene-3,5-diimine?
The InChIKey is LKGMNBKOXGPNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4/c1-19-17-12-15-10-6-3-7-11-16(15)21-18(22-17)20-13-14-8-4-2-5-9-14/h3,6-7,10-11,14,16H,2,4-5,8-9,12-13H2,1H3,(H2,19,20,21,22).
What are the key properties of 3-N-(cyclohexylmethyl)-5-N-methyl-2,4-diazabicyclo[5.5.0]dodeca-7,9,11-triene-3,5-diimine?
3-N-(cyclohexylmethyl)-5-N-methyl-2,4-diazabicyclo[5.5.0]dodeca-7,9,11-triene-3,5-diimine has a molecular weight of 298.43 g/mol, XLogP of 2.95, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(cyclohexylmethyl)-5-N-methyl-2,4-diazabicyclo[5.5.0]dodeca-7,9,11-triene-3,5-diimine is sourced from PubChem (CID 142228836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).