4-N-(4-ethoxyphenyl)cyclohexa-2,5-diene-1,4-diimine

C14H14N2O — CID 15123516

IUPAC4-N-(4-ethoxyphenyl)cyclohexa-2,5-diene-1,4-diimine
SMILES[H]N=C1C=CC(=Nc2ccc(OCC)cc2)C=C1
InChIInChI=1S/C14H14N2O/c1-2-17-14-9-7-13(8-10-14)16-12-5-3-11(15)4-6-12/h3-10,15H,2H2,1H3/b15-11-,16-12+
InChIKeyPDMXCAQQODZXNU-UKVBVZPVSA-N
MW226.28 g/mol
LogP3.30
Rot. Bonds3

About 4-N-(4-ethoxyphenyl)cyclohexa-2,5-diene-1,4-diimine

4-N-(4-ethoxyphenyl)cyclohexa-2,5-diene-1,4-diimine (PubChem CID 15123516) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 4-N-(4-ethoxyphenyl)cyclohexa-2,5-diene-1,4-diimine.

Molecular Properties

Compound Name4-N-(4-ethoxyphenyl)cyclohexa-2,5-diene-1,4-diimine
PubChem CID15123516
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name4-N-(4-ethoxyphenyl)cyclohexa-2,5-diene-1,4-diimine
SMILES[H]N=C1C=CC(=Nc2ccc(OCC)cc2)C=C1
InChIInChI=1S/C14H14N2O/c1-2-17-14-9-7-13(8-10-14)16-12-5-3-11(15)4-6-12/h3-10,15H,2H2,1H3/b15-11-,16-12+
InChIKeyPDMXCAQQODZXNU-UKVBVZPVSA-N
XLogP3.30
TPSA45.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-(4-ethoxyphenyl)iminofuran-2-one
CID 86113830
4-diazo-N-(4-ethoxyphenyl)cyclohex-2-en-1-imine
CID 56999714
1-(2,2-dimethylpropoxy)-4-ethoxybenzene
CID 170603637
2-(4-ethoxyphenyl)-1,1,3,3-tetramethylguanidine
CID 525247
N-(4-ethoxyphenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine
CID 170838336
1-ethoxy-4-(fluoromethoxy)benzene
CID 21036002
1-(2,4-diethoxyphenyl)-N-(4-ethoxyphenyl)methanimine
CID 600803
1-(diaminomethylidene)-2-(4-ethoxyphenyl)guanidine
CID 29671
1-(4-ethoxyphenyl)-N-[4-[4-[(4-ethoxyphenyl)methylideneamino]phenoxy]phenyl]methanimine
CID 3287327
N-[4-(4-hexoxyphenyl)iminocyclohexa-2,5-dien-1-ylidene]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 54048564
1-N,4-N-bis(4-ethoxyphenyl)benzene-1,4-diamine
CID 139791472
tetrakis(4-ethoxyphenyl)boranuide
CID 11071374

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-ethoxyphenyl)cyclohexa-2,5-diene-1,4-diimine?
The IUPAC name of 4-N-(4-ethoxyphenyl)cyclohexa-2,5-diene-1,4-diimine (CID 15123516) is 4-N-(4-ethoxyphenyl)cyclohexa-2,5-diene-1,4-diimine.
What is the SMILES notation for 4-N-(4-ethoxyphenyl)cyclohexa-2,5-diene-1,4-diimine?
The canonical SMILES for 4-N-(4-ethoxyphenyl)cyclohexa-2,5-diene-1,4-diimine is [H]N=C1C=CC(=Nc2ccc(OCC)cc2)C=C1.
What is the InChIKey of 4-N-(4-ethoxyphenyl)cyclohexa-2,5-diene-1,4-diimine?
The InChIKey is PDMXCAQQODZXNU-UKVBVZPVSA-N. The full InChI is InChI=1S/C14H14N2O/c1-2-17-14-9-7-13(8-10-14)16-12-5-3-11(15)4-6-12/h3-10,15H,2H2,1H3/b15-11-,16-12+.
What are the key properties of 4-N-(4-ethoxyphenyl)cyclohexa-2,5-diene-1,4-diimine?
4-N-(4-ethoxyphenyl)cyclohexa-2,5-diene-1,4-diimine has a molecular weight of 226.28 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-ethoxyphenyl)cyclohexa-2,5-diene-1,4-diimine is sourced from PubChem (CID 15123516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).