(E,2E)-N-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-[(4-fluorophenyl)methylidene]-6-pentylcyclohexan-1-imine

C31H42FN3O — CID 24837181

IUPAC(E,2E)-N-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-[(4-fluorophenyl)methylidene]-6-pentylcyclohexan-1-imine
SMILESCCCCCC1CCCC(=C\c2ccc(F)cc2)/C1=N/OCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C31H42FN3O/c1-2-3-5-11-28-12-8-13-29(24-26-14-16-30(32)17-15-26)31(28)33-36-23-22-34-18-20-35(21-19-34)25-27-9-6-4-7-10-27/h4,6-7,9-10,14-17,24,28H,2-3,5,8,11-13,18-23,25H2,1H3/b29-24+,33-31+
InChIKeyNPVQAXGXSRQQFV-VBLHHQPVSA-N
MW491.70 g/mol
LogP6.78
Rot. Bonds11

About (E,2E)-N-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-[(4-fluorophenyl)methylidene]-6-pentylcyclohexan-1-imine

(E,2E)-N-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-[(4-fluorophenyl)methylidene]-6-pentylcyclohexan-1-imine (PubChem CID 24837181) has the molecular formula C31H42FN3O and a molecular weight of 491.70 g/mol. Its IUPAC name is (E,2E)-N-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-[(4-fluorophenyl)methylidene]-6-pentylcyclohexan-1-imine.

Molecular Properties

Compound Name(E,2E)-N-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-[(4-fluorophenyl)methylidene]-6-pentylcyclohexan-1-imine
PubChem CID24837181
Molecular FormulaC31H42FN3O
Molecular Weight491.70 g/mol
Exact Mass491.33
IUPAC Name(E,2E)-N-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-[(4-fluorophenyl)methylidene]-6-pentylcyclohexan-1-imine
SMILESCCCCCC1CCCC(=C\c2ccc(F)cc2)/C1=N/OCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C31H42FN3O/c1-2-3-5-11-28-12-8-13-29(24-26-14-16-30(32)17-15-26)31(28)33-36-23-22-34-18-20-35(21-19-34)25-27-9-6-4-7-10-27/h4,6-7,9-10,14-17,24,28H,2-3,5,8,11-13,18-23,25H2,1H3/b29-24+,33-31+
InChIKeyNPVQAXGXSRQQFV-VBLHHQPVSA-N
XLogP6.78
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.70
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze (E,2E)-N-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-[(4-fluorophenyl)methylidene]-6-pentylcyclohexan-1-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E,2E)-N-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-[(4-fluorophenyl)methylidene]-6-pentylcyclohexan-1-imine?
The IUPAC name of (E,2E)-N-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-[(4-fluorophenyl)methylidene]-6-pentylcyclohexan-1-imine (CID 24837181) is (E,2E)-N-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-[(4-fluorophenyl)methylidene]-6-pentylcyclohexan-1-imine.
What is the SMILES notation for (E,2E)-N-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-[(4-fluorophenyl)methylidene]-6-pentylcyclohexan-1-imine?
The canonical SMILES for (E,2E)-N-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-[(4-fluorophenyl)methylidene]-6-pentylcyclohexan-1-imine is CCCCCC1CCCC(=C\c2ccc(F)cc2)/C1=N/OCCN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (E,2E)-N-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-[(4-fluorophenyl)methylidene]-6-pentylcyclohexan-1-imine?
The InChIKey is NPVQAXGXSRQQFV-VBLHHQPVSA-N. The full InChI is InChI=1S/C31H42FN3O/c1-2-3-5-11-28-12-8-13-29(24-26-14-16-30(32)17-15-26)31(28)33-36-23-22-34-18-20-35(21-19-34)25-27-9-6-4-7-10-27/h4,6-7,9-10,14-17,24,28H,2-3,5,8,11-13,18-23,25H2,1H3/b29-24+,33-31+.
What are the key properties of (E,2E)-N-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-[(4-fluorophenyl)methylidene]-6-pentylcyclohexan-1-imine?
(E,2E)-N-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-[(4-fluorophenyl)methylidene]-6-pentylcyclohexan-1-imine has a molecular weight of 491.70 g/mol, XLogP of 6.78, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-N-[2-(4-benzylpiperazin-1-yl)ethoxy]-2-[(4-fluorophenyl)methylidene]-6-pentylcyclohexan-1-imine is sourced from PubChem (CID 24837181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).