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

C21H28Cl2N2O — CID 23043752

IUPAC3-[(E)-[3-[1-(3,4-dichlorophenyl)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)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H28Cl2N2O/c1-15(16-7-8-19(22)20(23)12-16)17-11-18(14-21(2,3)13-17)24-26-10-6-9-25(4)5/h7-8,11-12H,1,6,9-10,13-14H2,2-5H3/b24-18-
InChIKeyLWQCRTYXBFFVEU-MOHJPFBDSA-N
MW395.37 g/mol
LogP6.08
Rot. Bonds7

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

3-[(E)-[3-[1-(3,4-dichlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N-dimethylpropan-1-amine (PubChem CID 23043752) has the molecular formula C21H28Cl2N2O and a molecular weight of 395.37 g/mol. Its IUPAC name is 3-[(E)-[3-[1-(3,4-dichlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[(E)-[3-[1-(3,4-dichlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N-dimethylpropan-1-amine
PubChem CID23043752
Molecular FormulaC21H28Cl2N2O
Molecular Weight395.37 g/mol
Exact Mass394.16
IUPAC Name3-[(E)-[3-[1-(3,4-dichlorophenyl)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)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H28Cl2N2O/c1-15(16-7-8-19(22)20(23)12-16)17-11-18(14-21(2,3)13-17)24-26-10-6-9-25(4)5/h7-8,11-12H,1,6,9-10,13-14H2,2-5H3/b24-18-
InChIKeyLWQCRTYXBFFVEU-MOHJPFBDSA-N
XLogP6.08
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.37
LogP ≤ 56.08
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-(3,4-dichlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[(E)-[3-[1-(3,4-dichlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N-dimethylpropan-1-amine (CID 23043752) is 3-[(E)-[3-[1-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[(E)-[3-[1-(3,4-dichlorophenyl)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)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[(E)-[3-[1-(3,4-dichlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N-dimethylpropan-1-amine?
The InChIKey is LWQCRTYXBFFVEU-MOHJPFBDSA-N. The full InChI is InChI=1S/C21H28Cl2N2O/c1-15(16-7-8-19(22)20(23)12-16)17-11-18(14-21(2,3)13-17)24-26-10-6-9-25(4)5/h7-8,11-12H,1,6,9-10,13-14H2,2-5H3/b24-18-.
What are the key properties of 3-[(E)-[3-[1-(3,4-dichlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N-dimethylpropan-1-amine?
3-[(E)-[3-[1-(3,4-dichlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N-dimethylpropan-1-amine has a molecular weight of 395.37 g/mol, XLogP of 6.08, 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-(3,4-dichlorophenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]amino]oxy-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 23043752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).