(E,E)-1-(4-chlorophenyl)-N-(3-piperidin-1-ylpropoxy)hept-1-en-3-imine

C21H31ClN2O — CID 18993380

IUPAC(E,E)-1-(4-chlorophenyl)-N-(3-piperidin-1-ylpropoxy)hept-1-en-3-imine
SMILESCCCCC(/C=C/c1ccc(Cl)cc1)=N\OCCCN1CCCCC1
InChIInChI=1S/C21H31ClN2O/c1-2-3-8-21(14-11-19-9-12-20(22)13-10-19)23-25-18-7-17-24-15-5-4-6-16-24/h9-14H,2-8,15-18H2,1H3/b14-11+,23-21+
InChIKeyNZSXYANRIQXKKD-KPPJDETCSA-N
MW362.94 g/mol
LogP5.79
Rot. Bonds10

About (E,E)-1-(4-chlorophenyl)-N-(3-piperidin-1-ylpropoxy)hept-1-en-3-imine

(E,E)-1-(4-chlorophenyl)-N-(3-piperidin-1-ylpropoxy)hept-1-en-3-imine (PubChem CID 18993380) has the molecular formula C21H31ClN2O and a molecular weight of 362.94 g/mol. Its IUPAC name is (E,E)-1-(4-chlorophenyl)-N-(3-piperidin-1-ylpropoxy)hept-1-en-3-imine.

Molecular Properties

Compound Name(E,E)-1-(4-chlorophenyl)-N-(3-piperidin-1-ylpropoxy)hept-1-en-3-imine
PubChem CID18993380
Molecular FormulaC21H31ClN2O
Molecular Weight362.94 g/mol
Exact Mass362.21
IUPAC Name(E,E)-1-(4-chlorophenyl)-N-(3-piperidin-1-ylpropoxy)hept-1-en-3-imine
SMILESCCCCC(/C=C/c1ccc(Cl)cc1)=N\OCCCN1CCCCC1
InChIInChI=1S/C21H31ClN2O/c1-2-3-8-21(14-11-19-9-12-20(22)13-10-19)23-25-18-7-17-24-15-5-4-6-16-24/h9-14H,2-8,15-18H2,1H3/b14-11+,23-21+
InChIKeyNZSXYANRIQXKKD-KPPJDETCSA-N
XLogP5.79
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.94
LogP ≤ 55.79
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 (E,E)-1-(4-chlorophenyl)-N-(3-piperidin-1-ylpropoxy)hept-1-en-3-imine?
The IUPAC name of (E,E)-1-(4-chlorophenyl)-N-(3-piperidin-1-ylpropoxy)hept-1-en-3-imine (CID 18993380) is (E,E)-1-(4-chlorophenyl)-N-(3-piperidin-1-ylpropoxy)hept-1-en-3-imine.
What is the SMILES notation for (E,E)-1-(4-chlorophenyl)-N-(3-piperidin-1-ylpropoxy)hept-1-en-3-imine?
The canonical SMILES for (E,E)-1-(4-chlorophenyl)-N-(3-piperidin-1-ylpropoxy)hept-1-en-3-imine is CCCCC(/C=C/c1ccc(Cl)cc1)=N\OCCCN1CCCCC1.
What is the InChIKey of (E,E)-1-(4-chlorophenyl)-N-(3-piperidin-1-ylpropoxy)hept-1-en-3-imine?
The InChIKey is NZSXYANRIQXKKD-KPPJDETCSA-N. The full InChI is InChI=1S/C21H31ClN2O/c1-2-3-8-21(14-11-19-9-12-20(22)13-10-19)23-25-18-7-17-24-15-5-4-6-16-24/h9-14H,2-8,15-18H2,1H3/b14-11+,23-21+.
What are the key properties of (E,E)-1-(4-chlorophenyl)-N-(3-piperidin-1-ylpropoxy)hept-1-en-3-imine?
(E,E)-1-(4-chlorophenyl)-N-(3-piperidin-1-ylpropoxy)hept-1-en-3-imine has a molecular weight of 362.94 g/mol, XLogP of 5.79, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,E)-1-(4-chlorophenyl)-N-(3-piperidin-1-ylpropoxy)hept-1-en-3-imine is sourced from PubChem (CID 18993380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).