(E)-3-[1-(2-chlorophenyl)ethenyl]-5,5-dimethyl-N-(2-piperidin-1-ylethoxy)cyclohex-2-en-1-imine

C23H31ClN2O — CID 23043744

About (E)-3-[1-(2-chlorophenyl)ethenyl]-5,5-dimethyl-N-(2-piperidin-1-ylethoxy)cyclohex-2-en-1-imine

(E)-3-[1-(2-chlorophenyl)ethenyl]-5,5-dimethyl-N-(2-piperidin-1-ylethoxy)cyclohex-2-en-1-imine (PubChem CID 23043744) has the molecular formula C23H31ClN2O and a molecular weight of 386.97 g/mol. Its IUPAC name is (E)-3-[1-(2-chlorophenyl)ethenyl]-5,5-dimethyl-N-(2-piperidin-1-ylethoxy)cyclohex-2-en-1-imine.

Molecular Properties

• Compound Name: (E)-3-[1-(2-chlorophenyl)ethenyl]-5,5-dimethyl-N-(2-piperidin-1-ylethoxy)cyclohex-2-en-1-imine
• PubChem CID: 23043744
• Molecular Formula: C23H31ClN2O
• Molecular Weight: 386.97 g/mol
• Exact Mass: 386.21
• IUPAC Name: (E)-3-[1-(2-chlorophenyl)ethenyl]-5,5-dimethyl-N-(2-piperidin-1-ylethoxy)cyclohex-2-en-1-imine
• SMILES: C=C(C1=C/C(=N/OCCN2CCCCC2)CC(C)(C)C1)c1ccccc1Cl
• InChI: InChI=1S/C23H31ClN2O/c1-18(21-9-5-6-10-22(21)24)19-15-20(17-23(2,3)16-19)25-27-14-13-26-11-7-4-8-12-26/h5-6,9-10,15H,1,4,7-8,11-14,16-17H2,2-3H3/b25-20-
• InChIKey: ASTOMLVONVYGHY-QQTULTPQSA-N
• XLogP: 5.96
• TPSA: 24.83 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.97
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(2-chlorophenyl)ethenyl]-5,5-dimethyl-N-(2-piperidin-1-ylethoxy)cyclohex-2-en-1-imine?

The IUPAC name of (E)-3-[1-(2-chlorophenyl)ethenyl]-5,5-dimethyl-N-(2-piperidin-1-ylethoxy)cyclohex-2-en-1-imine (CID 23043744) is (E)-3-[1-(2-chlorophenyl)ethenyl]-5,5-dimethyl-N-(2-piperidin-1-ylethoxy)cyclohex-2-en-1-imine.

What is the SMILES notation for (E)-3-[1-(2-chlorophenyl)ethenyl]-5,5-dimethyl-N-(2-piperidin-1-ylethoxy)cyclohex-2-en-1-imine?

The canonical SMILES for (E)-3-[1-(2-chlorophenyl)ethenyl]-5,5-dimethyl-N-(2-piperidin-1-ylethoxy)cyclohex-2-en-1-imine is C=C(C1=C/C(=N/OCCN2CCCCC2)CC(C)(C)C1)c1ccccc1Cl.

What is the InChIKey of (E)-3-[1-(2-chlorophenyl)ethenyl]-5,5-dimethyl-N-(2-piperidin-1-ylethoxy)cyclohex-2-en-1-imine?

The InChIKey is ASTOMLVONVYGHY-QQTULTPQSA-N. The full InChI is InChI=1S/C23H31ClN2O/c1-18(21-9-5-6-10-22(21)24)19-15-20(17-23(2,3)16-19)25-27-14-13-26-11-7-4-8-12-26/h5-6,9-10,15H,1,4,7-8,11-14,16-17H2,2-3H3/b25-20-.

What are the key properties of (E)-3-[1-(2-chlorophenyl)ethenyl]-5,5-dimethyl-N-(2-piperidin-1-ylethoxy)cyclohex-2-en-1-imine?

(E)-3-[1-(2-chlorophenyl)ethenyl]-5,5-dimethyl-N-(2-piperidin-1-ylethoxy)cyclohex-2-en-1-imine has a molecular weight of 386.97 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-(2-chlorophenyl)ethenyl]-5,5-dimethyl-N-(2-piperidin-1-ylethoxy)cyclohex-2-en-1-imine is sourced from PubChem (CID 23043744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).