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

C21H29ClN2O — CID 23043774

IUPAC3-[(E)-[3-[1-(3-chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N-dimethylpropan-1-amine
SMILESC=C(C1=C/C(=N/OCCCN(C)C)CC(C)(C)C1)c1cccc(Cl)c1
InChIInChI=1S/C21H29ClN2O/c1-16(17-8-6-9-19(22)12-17)18-13-20(15-21(2,3)14-18)23-25-11-7-10-24(4)5/h6,8-9,12-13H,1,7,10-11,14-15H2,2-5H3/b23-20-
InChIKeyIUPRXELDNBQTKW-ATJXCDBQSA-N
MW360.93 g/mol
LogP5.42
Rot. Bonds7

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

3-[(E)-[3-[1-(3-chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N-dimethylpropan-1-amine (PubChem CID 23043774) has the molecular formula C21H29ClN2O and a molecular weight of 360.93 g/mol. Its IUPAC name is 3-[(E)-[3-[1-(3-chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[(E)-[3-[1-(3-chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N-dimethylpropan-1-amine
PubChem CID23043774
Molecular FormulaC21H29ClN2O
Molecular Weight360.93 g/mol
Exact Mass360.20
IUPAC Name3-[(E)-[3-[1-(3-chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N-dimethylpropan-1-amine
SMILESC=C(C1=C/C(=N/OCCCN(C)C)CC(C)(C)C1)c1cccc(Cl)c1
InChIInChI=1S/C21H29ClN2O/c1-16(17-8-6-9-19(22)12-17)18-13-20(15-21(2,3)14-18)23-25-11-7-10-24(4)5/h6,8-9,12-13H,1,7,10-11,14-15H2,2-5H3/b23-20-
InChIKeyIUPRXELDNBQTKW-ATJXCDBQSA-N
XLogP5.42
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.93
LogP ≤ 55.42
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 3-[(E)-[3-[1-(3-chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[(E)-[3-[1-(3-chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N-dimethylpropan-1-amine (CID 23043774) is 3-[(E)-[3-[1-(3-chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[(E)-[3-[1-(3-chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[(E)-[3-[1-(3-chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N-dimethylpropan-1-amine is C=C(C1=C/C(=N/OCCCN(C)C)CC(C)(C)C1)c1cccc(Cl)c1.
What is the InChIKey of 3-[(E)-[3-[1-(3-chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N-dimethylpropan-1-amine?
The InChIKey is IUPRXELDNBQTKW-ATJXCDBQSA-N. The full InChI is InChI=1S/C21H29ClN2O/c1-16(17-8-6-9-19(22)12-17)18-13-20(15-21(2,3)14-18)23-25-11-7-10-24(4)5/h6,8-9,12-13H,1,7,10-11,14-15H2,2-5H3/b23-20-.
What are the key properties of 3-[(E)-[3-[1-(3-chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N-dimethylpropan-1-amine?
3-[(E)-[3-[1-(3-chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N-dimethylpropan-1-amine has a molecular weight of 360.93 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[3-[1-(3-chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 23043774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).