N-(2-cyclohexa-2,4-dien-1-ylethyl)-1-[4-(pyridin-3-ylmethoxy)phenyl]methanimine

C21H22N2O — CID 70253944

IUPACN-(2-cyclohexa-2,4-dien-1-ylethyl)-1-[4-(pyridin-3-ylmethoxy)phenyl]methanimine
SMILESC1=CCC(CC/N=C/c2ccc(OCc3cccnc3)cc2)C=C1
InChIInChI=1S/C21H22N2O/c1-2-5-18(6-3-1)12-14-23-15-19-8-10-21(11-9-19)24-17-20-7-4-13-22-16-20/h1-5,7-11,13,15-16,18H,6,12,14,17H2/b23-15+
InChIKeyBPIPRHSCAQNHCL-HZHRSRAPSA-N
MW318.42 g/mol
LogP4.60
Rot. Bonds7

About N-(2-cyclohexa-2,4-dien-1-ylethyl)-1-[4-(pyridin-3-ylmethoxy)phenyl]methanimine

N-(2-cyclohexa-2,4-dien-1-ylethyl)-1-[4-(pyridin-3-ylmethoxy)phenyl]methanimine (PubChem CID 70253944) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is N-(2-cyclohexa-2,4-dien-1-ylethyl)-1-[4-(pyridin-3-ylmethoxy)phenyl]methanimine.

Molecular Properties

Compound NameN-(2-cyclohexa-2,4-dien-1-ylethyl)-1-[4-(pyridin-3-ylmethoxy)phenyl]methanimine
PubChem CID70253944
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC NameN-(2-cyclohexa-2,4-dien-1-ylethyl)-1-[4-(pyridin-3-ylmethoxy)phenyl]methanimine
SMILESC1=CCC(CC/N=C/c2ccc(OCc3cccnc3)cc2)C=C1
InChIInChI=1S/C21H22N2O/c1-2-5-18(6-3-1)12-14-23-15-19-8-10-21(11-9-19)24-17-20-7-4-13-22-16-20/h1-5,7-11,13,15-16,18H,6,12,14,17H2/b23-15+
InChIKeyBPIPRHSCAQNHCL-HZHRSRAPSA-N
XLogP4.60
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-cyclohexa-2,4-dien-1-ylethyl)-1-[4-(pyridin-3-ylmethoxy)phenyl]methanimine?
The IUPAC name of N-(2-cyclohexa-2,4-dien-1-ylethyl)-1-[4-(pyridin-3-ylmethoxy)phenyl]methanimine (CID 70253944) is N-(2-cyclohexa-2,4-dien-1-ylethyl)-1-[4-(pyridin-3-ylmethoxy)phenyl]methanimine.
What is the SMILES notation for N-(2-cyclohexa-2,4-dien-1-ylethyl)-1-[4-(pyridin-3-ylmethoxy)phenyl]methanimine?
The canonical SMILES for N-(2-cyclohexa-2,4-dien-1-ylethyl)-1-[4-(pyridin-3-ylmethoxy)phenyl]methanimine is C1=CCC(CC/N=C/c2ccc(OCc3cccnc3)cc2)C=C1.
What is the InChIKey of N-(2-cyclohexa-2,4-dien-1-ylethyl)-1-[4-(pyridin-3-ylmethoxy)phenyl]methanimine?
The InChIKey is BPIPRHSCAQNHCL-HZHRSRAPSA-N. The full InChI is InChI=1S/C21H22N2O/c1-2-5-18(6-3-1)12-14-23-15-19-8-10-21(11-9-19)24-17-20-7-4-13-22-16-20/h1-5,7-11,13,15-16,18H,6,12,14,17H2/b23-15+.
What are the key properties of N-(2-cyclohexa-2,4-dien-1-ylethyl)-1-[4-(pyridin-3-ylmethoxy)phenyl]methanimine?
N-(2-cyclohexa-2,4-dien-1-ylethyl)-1-[4-(pyridin-3-ylmethoxy)phenyl]methanimine has a molecular weight of 318.42 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclohexa-2,4-dien-1-ylethyl)-1-[4-(pyridin-3-ylmethoxy)phenyl]methanimine is sourced from PubChem (CID 70253944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).