N-[2-(4-benzyl-2-methylideneoxan-4-yl)ethyl]-1-phenylmethanimine

C22H25NO — CID 89380498

IUPACN-[2-(4-benzyl-2-methylideneoxan-4-yl)ethyl]-1-phenylmethanimine
SMILESC=C1CC(CC/N=C/c2ccccc2)(Cc2ccccc2)CCO1
InChIInChI=1S/C22H25NO/c1-19-16-22(13-15-24-19,17-20-8-4-2-5-9-20)12-14-23-18-21-10-6-3-7-11-21/h2-11,18H,1,12-17H2/b23-18+
InChIKeyKLANBCVOKBPOMK-PTGBLXJZSA-N
MW319.45 g/mol
LogP5.05
Rot. Bonds6

About N-[2-(4-benzyl-2-methylideneoxan-4-yl)ethyl]-1-phenylmethanimine

N-[2-(4-benzyl-2-methylideneoxan-4-yl)ethyl]-1-phenylmethanimine (PubChem CID 89380498) has the molecular formula C22H25NO and a molecular weight of 319.45 g/mol. Its IUPAC name is N-[2-(4-benzyl-2-methylideneoxan-4-yl)ethyl]-1-phenylmethanimine.

Molecular Properties

Compound NameN-[2-(4-benzyl-2-methylideneoxan-4-yl)ethyl]-1-phenylmethanimine
PubChem CID89380498
Molecular FormulaC22H25NO
Molecular Weight319.45 g/mol
Exact Mass319.19
IUPAC NameN-[2-(4-benzyl-2-methylideneoxan-4-yl)ethyl]-1-phenylmethanimine
SMILESC=C1CC(CC/N=C/c2ccccc2)(Cc2ccccc2)CCO1
InChIInChI=1S/C22H25NO/c1-19-16-22(13-15-24-19,17-20-8-4-2-5-9-20)12-14-23-18-21-10-6-3-7-11-21/h2-11,18H,1,12-17H2/b23-18+
InChIKeyKLANBCVOKBPOMK-PTGBLXJZSA-N
XLogP5.05
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.45
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-benzyl-2-methylideneoxan-4-yl)ethyl]-1-phenylmethanimine?
The IUPAC name of N-[2-(4-benzyl-2-methylideneoxan-4-yl)ethyl]-1-phenylmethanimine (CID 89380498) is N-[2-(4-benzyl-2-methylideneoxan-4-yl)ethyl]-1-phenylmethanimine.
What is the SMILES notation for N-[2-(4-benzyl-2-methylideneoxan-4-yl)ethyl]-1-phenylmethanimine?
The canonical SMILES for N-[2-(4-benzyl-2-methylideneoxan-4-yl)ethyl]-1-phenylmethanimine is C=C1CC(CC/N=C/c2ccccc2)(Cc2ccccc2)CCO1.
What is the InChIKey of N-[2-(4-benzyl-2-methylideneoxan-4-yl)ethyl]-1-phenylmethanimine?
The InChIKey is KLANBCVOKBPOMK-PTGBLXJZSA-N. The full InChI is InChI=1S/C22H25NO/c1-19-16-22(13-15-24-19,17-20-8-4-2-5-9-20)12-14-23-18-21-10-6-3-7-11-21/h2-11,18H,1,12-17H2/b23-18+.
What are the key properties of N-[2-(4-benzyl-2-methylideneoxan-4-yl)ethyl]-1-phenylmethanimine?
N-[2-(4-benzyl-2-methylideneoxan-4-yl)ethyl]-1-phenylmethanimine has a molecular weight of 319.45 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzyl-2-methylideneoxan-4-yl)ethyl]-1-phenylmethanimine is sourced from PubChem (CID 89380498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).