N-[(13E)-13-ethylidene-11-methyl-5-methylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]butan-2-imine

C20H26N2 — CID 123778819

IUPACN-[(13E)-13-ethylidene-11-methyl-5-methylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]butan-2-imine
SMILESC=C1C=CC2=C(CC3C=C(C)CC2(/N=C(\C)CC)/C3=C/C)N1
InChIInChI=1S/C20H26N2/c1-6-14(4)22-20-12-13(3)10-16(17(20)7-2)11-19-18(20)9-8-15(5)21-19/h7-10,16,21H,5-6,11-12H2,1-4H3/b17-7+,22-14+
InChIKeyYJVPLGMYCUYAFR-WQURBGPSSA-N
MW294.44 g/mol
LogP4.84
Rot. Bonds2

About N-[(13E)-13-ethylidene-11-methyl-5-methylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]butan-2-imine

N-[(13E)-13-ethylidene-11-methyl-5-methylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]butan-2-imine (PubChem CID 123778819) has the molecular formula C20H26N2 and a molecular weight of 294.44 g/mol. Its IUPAC name is N-[(13E)-13-ethylidene-11-methyl-5-methylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]butan-2-imine.

Molecular Properties

Compound NameN-[(13E)-13-ethylidene-11-methyl-5-methylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]butan-2-imine
PubChem CID123778819
Molecular FormulaC20H26N2
Molecular Weight294.44 g/mol
Exact Mass294.21
IUPAC NameN-[(13E)-13-ethylidene-11-methyl-5-methylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]butan-2-imine
SMILESC=C1C=CC2=C(CC3C=C(C)CC2(/N=C(\C)CC)/C3=C/C)N1
InChIInChI=1S/C20H26N2/c1-6-14(4)22-20-12-13(3)10-16(17(20)7-2)11-19-18(20)9-8-15(5)21-19/h7-10,16,21H,5-6,11-12H2,1-4H3/b17-7+,22-14+
InChIKeyYJVPLGMYCUYAFR-WQURBGPSSA-N
XLogP4.84
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(13E)-13-ethylidene-11-methyl-5-methylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]butan-2-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(13E)-13-ethylidene-11-methyl-5-methylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]butan-2-imine?
The IUPAC name of N-[(13E)-13-ethylidene-11-methyl-5-methylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]butan-2-imine (CID 123778819) is N-[(13E)-13-ethylidene-11-methyl-5-methylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]butan-2-imine.
What is the SMILES notation for N-[(13E)-13-ethylidene-11-methyl-5-methylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]butan-2-imine?
The canonical SMILES for N-[(13E)-13-ethylidene-11-methyl-5-methylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]butan-2-imine is C=C1C=CC2=C(CC3C=C(C)CC2(/N=C(\C)CC)/C3=C/C)N1.
What is the InChIKey of N-[(13E)-13-ethylidene-11-methyl-5-methylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]butan-2-imine?
The InChIKey is YJVPLGMYCUYAFR-WQURBGPSSA-N. The full InChI is InChI=1S/C20H26N2/c1-6-14(4)22-20-12-13(3)10-16(17(20)7-2)11-19-18(20)9-8-15(5)21-19/h7-10,16,21H,5-6,11-12H2,1-4H3/b17-7+,22-14+.
What are the key properties of N-[(13E)-13-ethylidene-11-methyl-5-methylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]butan-2-imine?
N-[(13E)-13-ethylidene-11-methyl-5-methylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]butan-2-imine has a molecular weight of 294.44 g/mol, XLogP of 4.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(13E)-13-ethylidene-11-methyl-5-methylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]butan-2-imine is sourced from PubChem (CID 123778819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).