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

C18H27ClN2O — CID 22858383

IUPAC2-[(E)-[(E)-1-(4-chlorophenyl)hex-1-en-3-ylidene]amino]oxy-N,N-diethylethanamine
SMILESCCCC(/C=C/c1ccc(Cl)cc1)=N\OCCN(CC)CC
InChIInChI=1S/C18H27ClN2O/c1-4-7-18(20-22-15-14-21(5-2)6-3)13-10-16-8-11-17(19)12-9-16/h8-13H,4-7,14-15H2,1-3H3/b13-10+,20-18+
InChIKeyQWUMSVUQOIJFHK-YIGKYOOFSA-N
MW322.88 g/mol
LogP4.87
Rot. Bonds10

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

2-[(E)-[(E)-1-(4-chlorophenyl)hex-1-en-3-ylidene]amino]oxy-N,N-diethylethanamine (PubChem CID 22858383) has the molecular formula C18H27ClN2O and a molecular weight of 322.88 g/mol. Its IUPAC name is 2-[(E)-[(E)-1-(4-chlorophenyl)hex-1-en-3-ylidene]amino]oxy-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[(E)-[(E)-1-(4-chlorophenyl)hex-1-en-3-ylidene]amino]oxy-N,N-diethylethanamine
PubChem CID22858383
Molecular FormulaC18H27ClN2O
Molecular Weight322.88 g/mol
Exact Mass322.18
IUPAC Name2-[(E)-[(E)-1-(4-chlorophenyl)hex-1-en-3-ylidene]amino]oxy-N,N-diethylethanamine
SMILESCCCC(/C=C/c1ccc(Cl)cc1)=N\OCCN(CC)CC
InChIInChI=1S/C18H27ClN2O/c1-4-7-18(20-22-15-14-21(5-2)6-3)13-10-16-8-11-17(19)12-9-16/h8-13H,4-7,14-15H2,1-3H3/b13-10+,20-18+
InChIKeyQWUMSVUQOIJFHK-YIGKYOOFSA-N
XLogP4.87
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.88
LogP ≤ 54.87
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)-[(E)-1-(4-chlorophenyl)hex-1-en-3-ylidene]amino]oxy-N,N-diethylethanamine?
The IUPAC name of 2-[(E)-[(E)-1-(4-chlorophenyl)hex-1-en-3-ylidene]amino]oxy-N,N-diethylethanamine (CID 22858383) is 2-[(E)-[(E)-1-(4-chlorophenyl)hex-1-en-3-ylidene]amino]oxy-N,N-diethylethanamine.
What is the SMILES notation for 2-[(E)-[(E)-1-(4-chlorophenyl)hex-1-en-3-ylidene]amino]oxy-N,N-diethylethanamine?
The canonical SMILES for 2-[(E)-[(E)-1-(4-chlorophenyl)hex-1-en-3-ylidene]amino]oxy-N,N-diethylethanamine is CCCC(/C=C/c1ccc(Cl)cc1)=N\OCCN(CC)CC.
What is the InChIKey of 2-[(E)-[(E)-1-(4-chlorophenyl)hex-1-en-3-ylidene]amino]oxy-N,N-diethylethanamine?
The InChIKey is QWUMSVUQOIJFHK-YIGKYOOFSA-N. The full InChI is InChI=1S/C18H27ClN2O/c1-4-7-18(20-22-15-14-21(5-2)6-3)13-10-16-8-11-17(19)12-9-16/h8-13H,4-7,14-15H2,1-3H3/b13-10+,20-18+.
What are the key properties of 2-[(E)-[(E)-1-(4-chlorophenyl)hex-1-en-3-ylidene]amino]oxy-N,N-diethylethanamine?
2-[(E)-[(E)-1-(4-chlorophenyl)hex-1-en-3-ylidene]amino]oxy-N,N-diethylethanamine has a molecular weight of 322.88 g/mol, XLogP of 4.87, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(E)-1-(4-chlorophenyl)hex-1-en-3-ylidene]amino]oxy-N,N-diethylethanamine is sourced from PubChem (CID 22858383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).