2-[(E)-[3-[1-(4-chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N-diethylethanamine

C22H31ClN2O — CID 23043742

IUPAC2-[(E)-[3-[1-(4-chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N-diethylethanamine
SMILESC=C(C1=C/C(=N/OCCN(CC)CC)CC(C)(C)C1)c1ccc(Cl)cc1
InChIInChI=1S/C22H31ClN2O/c1-6-25(7-2)12-13-26-24-21-14-19(15-22(4,5)16-21)17(3)18-8-10-20(23)11-9-18/h8-11,14H,3,6-7,12-13,15-16H2,1-2,4-5H3/b24-21-
InChIKeyILUZZPNCZJLXEA-FLFQWRMESA-N
MW374.96 g/mol
LogP5.81
Rot. Bonds8

About 2-[(E)-[3-[1-(4-chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N-diethylethanamine

2-[(E)-[3-[1-(4-chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N-diethylethanamine (PubChem CID 23043742) has the molecular formula C22H31ClN2O and a molecular weight of 374.96 g/mol. Its IUPAC name is 2-[(E)-[3-[1-(4-chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[(E)-[3-[1-(4-chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N-diethylethanamine
PubChem CID23043742
Molecular FormulaC22H31ClN2O
Molecular Weight374.96 g/mol
Exact Mass374.21
IUPAC Name2-[(E)-[3-[1-(4-chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N-diethylethanamine
SMILESC=C(C1=C/C(=N/OCCN(CC)CC)CC(C)(C)C1)c1ccc(Cl)cc1
InChIInChI=1S/C22H31ClN2O/c1-6-25(7-2)12-13-26-24-21-14-19(15-22(4,5)16-21)17(3)18-8-10-20(23)11-9-18/h8-11,14H,3,6-7,12-13,15-16H2,1-2,4-5H3/b24-21-
InChIKeyILUZZPNCZJLXEA-FLFQWRMESA-N
XLogP5.81
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.96
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[3-[1-(4-chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N-diethylethanamine?
The IUPAC name of 2-[(E)-[3-[1-(4-chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N-diethylethanamine (CID 23043742) is 2-[(E)-[3-[1-(4-chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N-diethylethanamine.
What is the SMILES notation for 2-[(E)-[3-[1-(4-chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N-diethylethanamine?
The canonical SMILES for 2-[(E)-[3-[1-(4-chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N-diethylethanamine is C=C(C1=C/C(=N/OCCN(CC)CC)CC(C)(C)C1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(E)-[3-[1-(4-chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N-diethylethanamine?
The InChIKey is ILUZZPNCZJLXEA-FLFQWRMESA-N. The full InChI is InChI=1S/C22H31ClN2O/c1-6-25(7-2)12-13-26-24-21-14-19(15-22(4,5)16-21)17(3)18-8-10-20(23)11-9-18/h8-11,14H,3,6-7,12-13,15-16H2,1-2,4-5H3/b24-21-.
What are the key properties of 2-[(E)-[3-[1-(4-chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N-diethylethanamine?
2-[(E)-[3-[1-(4-chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N-diethylethanamine has a molecular weight of 374.96 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[3-[1-(4-chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N-diethylethanamine is sourced from PubChem (CID 23043742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).