N-[(E)-[6-(oxiran-2-ylmethoxy)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]methylideneamino]-N-phenylaniline

C28H29N3O2 — CID 58805699

IUPACN-[(E)-[6-(oxiran-2-ylmethoxy)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]methylideneamino]-N-phenylaniline
SMILESC(=N/N(c1ccccc1)c1ccccc1)\c1cc2c3c(c1OCC1CO1)CCCN3CCC2
InChIInChI=1S/C28H29N3O2/c1-3-10-23(11-4-1)31(24-12-5-2-6-13-24)29-18-22-17-21-9-7-15-30-16-8-14-26(27(21)30)28(22)33-20-25-19-32-25/h1-6,10-13,17-18,25H,7-9,14-16,19-20H2/b29-18+
InChIKeyXWLBWZIHAOIDCP-RDRPBHBLSA-N
MW439.56 g/mol
LogP5.34
Rot. Bonds7

About N-[(E)-[6-(oxiran-2-ylmethoxy)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]methylideneamino]-N-phenylaniline

N-[(E)-[6-(oxiran-2-ylmethoxy)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]methylideneamino]-N-phenylaniline (PubChem CID 58805699) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[(E)-[6-(oxiran-2-ylmethoxy)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]methylideneamino]-N-phenylaniline.

Molecular Properties

Compound NameN-[(E)-[6-(oxiran-2-ylmethoxy)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]methylideneamino]-N-phenylaniline
PubChem CID58805699
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC NameN-[(E)-[6-(oxiran-2-ylmethoxy)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]methylideneamino]-N-phenylaniline
SMILESC(=N/N(c1ccccc1)c1ccccc1)\c1cc2c3c(c1OCC1CO1)CCCN3CCC2
InChIInChI=1S/C28H29N3O2/c1-3-10-23(11-4-1)31(24-12-5-2-6-13-24)29-18-22-17-21-9-7-15-30-16-8-14-26(27(21)30)28(22)33-20-25-19-32-25/h1-6,10-13,17-18,25H,7-9,14-16,19-20H2/b29-18+
InChIKeyXWLBWZIHAOIDCP-RDRPBHBLSA-N
XLogP5.34
TPSA40.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[6-(oxiran-2-ylmethoxy)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]methylideneamino]-N-phenylaniline?
The IUPAC name of N-[(E)-[6-(oxiran-2-ylmethoxy)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]methylideneamino]-N-phenylaniline (CID 58805699) is N-[(E)-[6-(oxiran-2-ylmethoxy)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]methylideneamino]-N-phenylaniline.
What is the SMILES notation for N-[(E)-[6-(oxiran-2-ylmethoxy)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]methylideneamino]-N-phenylaniline?
The canonical SMILES for N-[(E)-[6-(oxiran-2-ylmethoxy)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]methylideneamino]-N-phenylaniline is C(=N/N(c1ccccc1)c1ccccc1)\c1cc2c3c(c1OCC1CO1)CCCN3CCC2.
What is the InChIKey of N-[(E)-[6-(oxiran-2-ylmethoxy)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]methylideneamino]-N-phenylaniline?
The InChIKey is XWLBWZIHAOIDCP-RDRPBHBLSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-3-10-23(11-4-1)31(24-12-5-2-6-13-24)29-18-22-17-21-9-7-15-30-16-8-14-26(27(21)30)28(22)33-20-25-19-32-25/h1-6,10-13,17-18,25H,7-9,14-16,19-20H2/b29-18+.
What are the key properties of N-[(E)-[6-(oxiran-2-ylmethoxy)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]methylideneamino]-N-phenylaniline?
N-[(E)-[6-(oxiran-2-ylmethoxy)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]methylideneamino]-N-phenylaniline has a molecular weight of 439.56 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[6-(oxiran-2-ylmethoxy)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]methylideneamino]-N-phenylaniline is sourced from PubChem (CID 58805699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).