2-[(E)-[(E)-1-(4-chlorophenyl)-6-methylhept-1-en-3-ylidene]amino]oxy-N,N-diethylethanamine

C20H31ClN2O — CID 18993393

IUPAC2-[(E)-[(E)-1-(4-chlorophenyl)-6-methylhept-1-en-3-ylidene]amino]oxy-N,N-diethylethanamine
SMILESCCN(CC)CCO/N=C(/C=C/c1ccc(Cl)cc1)CCC(C)C
InChIInChI=1S/C20H31ClN2O/c1-5-23(6-2)15-16-24-22-20(13-7-17(3)4)14-10-18-8-11-19(21)12-9-18/h8-12,14,17H,5-7,13,15-16H2,1-4H3/b14-10+,22-20+
InChIKeyIFONUIMVDWDIGF-OCDRBCFTSA-N
MW350.93 g/mol
LogP5.50
Rot. Bonds11

About 2-[(E)-[(E)-1-(4-chlorophenyl)-6-methylhept-1-en-3-ylidene]amino]oxy-N,N-diethylethanamine

2-[(E)-[(E)-1-(4-chlorophenyl)-6-methylhept-1-en-3-ylidene]amino]oxy-N,N-diethylethanamine (PubChem CID 18993393) has the molecular formula C20H31ClN2O and a molecular weight of 350.93 g/mol. Its IUPAC name is 2-[(E)-[(E)-1-(4-chlorophenyl)-6-methylhept-1-en-3-ylidene]amino]oxy-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[(E)-[(E)-1-(4-chlorophenyl)-6-methylhept-1-en-3-ylidene]amino]oxy-N,N-diethylethanamine
PubChem CID18993393
Molecular FormulaC20H31ClN2O
Molecular Weight350.93 g/mol
Exact Mass350.21
IUPAC Name2-[(E)-[(E)-1-(4-chlorophenyl)-6-methylhept-1-en-3-ylidene]amino]oxy-N,N-diethylethanamine
SMILESCCN(CC)CCO/N=C(/C=C/c1ccc(Cl)cc1)CCC(C)C
InChIInChI=1S/C20H31ClN2O/c1-5-23(6-2)15-16-24-22-20(13-7-17(3)4)14-10-18-8-11-19(21)12-9-18/h8-12,14,17H,5-7,13,15-16H2,1-4H3/b14-10+,22-20+
InChIKeyIFONUIMVDWDIGF-OCDRBCFTSA-N
XLogP5.50
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.93
LogP ≤ 55.50
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)-6-methylhept-1-en-3-ylidene]amino]oxy-N,N-diethylethanamine?
The IUPAC name of 2-[(E)-[(E)-1-(4-chlorophenyl)-6-methylhept-1-en-3-ylidene]amino]oxy-N,N-diethylethanamine (CID 18993393) is 2-[(E)-[(E)-1-(4-chlorophenyl)-6-methylhept-1-en-3-ylidene]amino]oxy-N,N-diethylethanamine.
What is the SMILES notation for 2-[(E)-[(E)-1-(4-chlorophenyl)-6-methylhept-1-en-3-ylidene]amino]oxy-N,N-diethylethanamine?
The canonical SMILES for 2-[(E)-[(E)-1-(4-chlorophenyl)-6-methylhept-1-en-3-ylidene]amino]oxy-N,N-diethylethanamine is CCN(CC)CCO/N=C(/C=C/c1ccc(Cl)cc1)CCC(C)C.
What is the InChIKey of 2-[(E)-[(E)-1-(4-chlorophenyl)-6-methylhept-1-en-3-ylidene]amino]oxy-N,N-diethylethanamine?
The InChIKey is IFONUIMVDWDIGF-OCDRBCFTSA-N. The full InChI is InChI=1S/C20H31ClN2O/c1-5-23(6-2)15-16-24-22-20(13-7-17(3)4)14-10-18-8-11-19(21)12-9-18/h8-12,14,17H,5-7,13,15-16H2,1-4H3/b14-10+,22-20+.
What are the key properties of 2-[(E)-[(E)-1-(4-chlorophenyl)-6-methylhept-1-en-3-ylidene]amino]oxy-N,N-diethylethanamine?
2-[(E)-[(E)-1-(4-chlorophenyl)-6-methylhept-1-en-3-ylidene]amino]oxy-N,N-diethylethanamine has a molecular weight of 350.93 g/mol, XLogP of 5.50, 11 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)-6-methylhept-1-en-3-ylidene]amino]oxy-N,N-diethylethanamine is sourced from PubChem (CID 18993393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).