N-benzyl-1,9-diazatricyclo[8.7.0.03,8]heptadeca-3,5,7,9-tetraen-2-imine

C22H25N3 — CID 44577118

IUPACN-benzyl-1,9-diazatricyclo[8.7.0.03,8]heptadeca-3,5,7,9-tetraen-2-imine
SMILESc1ccc(C/N=c2\c3ccccc3nc3n2CCCCCCC3)cc1
InChIInChI=1S/C22H25N3/c1-2-7-15-21-24-20-14-9-8-13-19(20)22(25(21)16-10-3-1)23-17-18-11-5-4-6-12-18/h4-6,8-9,11-14H,1-3,7,10,15-17H2/b23-22+
InChIKeyADEFBXYZJBCHIN-GHVJWSGMSA-N
MW331.46 g/mol
LogP4.64
Rot. Bonds2

About N-benzyl-1,9-diazatricyclo[8.7.0.03,8]heptadeca-3,5,7,9-tetraen-2-imine

N-benzyl-1,9-diazatricyclo[8.7.0.03,8]heptadeca-3,5,7,9-tetraen-2-imine (PubChem CID 44577118) has the molecular formula C22H25N3 and a molecular weight of 331.46 g/mol. Its IUPAC name is N-benzyl-1,9-diazatricyclo[8.7.0.03,8]heptadeca-3,5,7,9-tetraen-2-imine.

Molecular Properties

Compound NameN-benzyl-1,9-diazatricyclo[8.7.0.03,8]heptadeca-3,5,7,9-tetraen-2-imine
PubChem CID44577118
Molecular FormulaC22H25N3
Molecular Weight331.46 g/mol
Exact Mass331.20
IUPAC NameN-benzyl-1,9-diazatricyclo[8.7.0.03,8]heptadeca-3,5,7,9-tetraen-2-imine
SMILESc1ccc(C/N=c2\c3ccccc3nc3n2CCCCCCC3)cc1
InChIInChI=1S/C22H25N3/c1-2-7-15-21-24-20-14-9-8-13-19(20)22(25(21)16-10-3-1)23-17-18-11-5-4-6-12-18/h4-6,8-9,11-14H,1-3,7,10,15-17H2/b23-22+
InChIKeyADEFBXYZJBCHIN-GHVJWSGMSA-N
XLogP4.64
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1,9-diazatricyclo[8.7.0.03,8]heptadeca-3,5,7,9-tetraen-2-imine?
The IUPAC name of N-benzyl-1,9-diazatricyclo[8.7.0.03,8]heptadeca-3,5,7,9-tetraen-2-imine (CID 44577118) is N-benzyl-1,9-diazatricyclo[8.7.0.03,8]heptadeca-3,5,7,9-tetraen-2-imine.
What is the SMILES notation for N-benzyl-1,9-diazatricyclo[8.7.0.03,8]heptadeca-3,5,7,9-tetraen-2-imine?
The canonical SMILES for N-benzyl-1,9-diazatricyclo[8.7.0.03,8]heptadeca-3,5,7,9-tetraen-2-imine is c1ccc(C/N=c2\c3ccccc3nc3n2CCCCCCC3)cc1.
What is the InChIKey of N-benzyl-1,9-diazatricyclo[8.7.0.03,8]heptadeca-3,5,7,9-tetraen-2-imine?
The InChIKey is ADEFBXYZJBCHIN-GHVJWSGMSA-N. The full InChI is InChI=1S/C22H25N3/c1-2-7-15-21-24-20-14-9-8-13-19(20)22(25(21)16-10-3-1)23-17-18-11-5-4-6-12-18/h4-6,8-9,11-14H,1-3,7,10,15-17H2/b23-22+.
What are the key properties of N-benzyl-1,9-diazatricyclo[8.7.0.03,8]heptadeca-3,5,7,9-tetraen-2-imine?
N-benzyl-1,9-diazatricyclo[8.7.0.03,8]heptadeca-3,5,7,9-tetraen-2-imine has a molecular weight of 331.46 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1,9-diazatricyclo[8.7.0.03,8]heptadeca-3,5,7,9-tetraen-2-imine is sourced from PubChem (CID 44577118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).