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

C22H31ClN2O — CID 23043751

IUPAC3-[(E)-[3-[1-(4-chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N,2-trimethylpropan-1-amine
SMILESC=C(C1=C/C(=N/OCC(C)CN(C)C)CC(C)(C)C1)c1ccc(Cl)cc1
InChIInChI=1S/C22H31ClN2O/c1-16(14-25(5)6)15-26-24-21-11-19(12-22(3,4)13-21)17(2)18-7-9-20(23)10-8-18/h7-11,16H,2,12-15H2,1,3-6H3/b24-21-
InChIKeyMFVGFTQIXBDYKS-FLFQWRMESA-N
MW374.96 g/mol
LogP5.67
Rot. Bonds7

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

3-[(E)-[3-[1-(4-chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N,2-trimethylpropan-1-amine (PubChem CID 23043751) has the molecular formula C22H31ClN2O and a molecular weight of 374.96 g/mol. Its IUPAC name is 3-[(E)-[3-[1-(4-chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N,2-trimethylpropan-1-amine.

Molecular Properties

Compound Name3-[(E)-[3-[1-(4-chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N,2-trimethylpropan-1-amine
PubChem CID23043751
Molecular FormulaC22H31ClN2O
Molecular Weight374.96 g/mol
Exact Mass374.21
IUPAC Name3-[(E)-[3-[1-(4-chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N,2-trimethylpropan-1-amine
SMILESC=C(C1=C/C(=N/OCC(C)CN(C)C)CC(C)(C)C1)c1ccc(Cl)cc1
InChIInChI=1S/C22H31ClN2O/c1-16(14-25(5)6)15-26-24-21-11-19(12-22(3,4)13-21)17(2)18-7-9-20(23)10-8-18/h7-11,16H,2,12-15H2,1,3-6H3/b24-21-
InChIKeyMFVGFTQIXBDYKS-FLFQWRMESA-N
XLogP5.67
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.96
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(4-chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N,2-trimethylpropan-1-amine?
The IUPAC name of 3-[(E)-[3-[1-(4-chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N,2-trimethylpropan-1-amine (CID 23043751) is 3-[(E)-[3-[1-(4-chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N,2-trimethylpropan-1-amine.
What is the SMILES notation for 3-[(E)-[3-[1-(4-chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N,2-trimethylpropan-1-amine?
The canonical SMILES for 3-[(E)-[3-[1-(4-chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N,2-trimethylpropan-1-amine is C=C(C1=C/C(=N/OCC(C)CN(C)C)CC(C)(C)C1)c1ccc(Cl)cc1.
What is the InChIKey of 3-[(E)-[3-[1-(4-chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N,2-trimethylpropan-1-amine?
The InChIKey is MFVGFTQIXBDYKS-FLFQWRMESA-N. The full InChI is InChI=1S/C22H31ClN2O/c1-16(14-25(5)6)15-26-24-21-11-19(12-22(3,4)13-21)17(2)18-7-9-20(23)10-8-18/h7-11,16H,2,12-15H2,1,3-6H3/b24-21-.
What are the key properties of 3-[(E)-[3-[1-(4-chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N,2-trimethylpropan-1-amine?
3-[(E)-[3-[1-(4-chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N,2-trimethylpropan-1-amine has a molecular weight of 374.96 g/mol, XLogP of 5.67, 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-(4-chlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N,2-trimethylpropan-1-amine is sourced from PubChem (CID 23043751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).