(E,E)-1-(4-chlorophenyl)-6-methyl-N-(3-morpholin-4-ylpropoxy)hept-1-en-3-imine

C21H31ClN2O2 — CID 18993372

IUPAC(E,E)-1-(4-chlorophenyl)-6-methyl-N-(3-morpholin-4-ylpropoxy)hept-1-en-3-imine
SMILESCC(C)CCC(/C=C/c1ccc(Cl)cc1)=N\OCCCN1CCOCC1
InChIInChI=1S/C21H31ClN2O2/c1-18(2)4-10-21(11-7-19-5-8-20(22)9-6-19)23-26-15-3-12-24-13-16-25-17-14-24/h5-9,11,18H,3-4,10,12-17H2,1-2H3/b11-7+,23-21+
InChIKeyDNHIABZIGXENRC-GXLFOEGHSA-N
MW378.94 g/mol
LogP4.88
Rot. Bonds10

About (E,E)-1-(4-chlorophenyl)-6-methyl-N-(3-morpholin-4-ylpropoxy)hept-1-en-3-imine

(E,E)-1-(4-chlorophenyl)-6-methyl-N-(3-morpholin-4-ylpropoxy)hept-1-en-3-imine (PubChem CID 18993372) has the molecular formula C21H31ClN2O2 and a molecular weight of 378.94 g/mol. Its IUPAC name is (E,E)-1-(4-chlorophenyl)-6-methyl-N-(3-morpholin-4-ylpropoxy)hept-1-en-3-imine.

Molecular Properties

Compound Name(E,E)-1-(4-chlorophenyl)-6-methyl-N-(3-morpholin-4-ylpropoxy)hept-1-en-3-imine
PubChem CID18993372
Molecular FormulaC21H31ClN2O2
Molecular Weight378.94 g/mol
Exact Mass378.21
IUPAC Name(E,E)-1-(4-chlorophenyl)-6-methyl-N-(3-morpholin-4-ylpropoxy)hept-1-en-3-imine
SMILESCC(C)CCC(/C=C/c1ccc(Cl)cc1)=N\OCCCN1CCOCC1
InChIInChI=1S/C21H31ClN2O2/c1-18(2)4-10-21(11-7-19-5-8-20(22)9-6-19)23-26-15-3-12-24-13-16-25-17-14-24/h5-9,11,18H,3-4,10,12-17H2,1-2H3/b11-7+,23-21+
InChIKeyDNHIABZIGXENRC-GXLFOEGHSA-N
XLogP4.88
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.94
LogP ≤ 54.88
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'}

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Frequently Asked Questions

What is the IUPAC name of (E,E)-1-(4-chlorophenyl)-6-methyl-N-(3-morpholin-4-ylpropoxy)hept-1-en-3-imine?
The IUPAC name of (E,E)-1-(4-chlorophenyl)-6-methyl-N-(3-morpholin-4-ylpropoxy)hept-1-en-3-imine (CID 18993372) is (E,E)-1-(4-chlorophenyl)-6-methyl-N-(3-morpholin-4-ylpropoxy)hept-1-en-3-imine.
What is the SMILES notation for (E,E)-1-(4-chlorophenyl)-6-methyl-N-(3-morpholin-4-ylpropoxy)hept-1-en-3-imine?
The canonical SMILES for (E,E)-1-(4-chlorophenyl)-6-methyl-N-(3-morpholin-4-ylpropoxy)hept-1-en-3-imine is CC(C)CCC(/C=C/c1ccc(Cl)cc1)=N\OCCCN1CCOCC1.
What is the InChIKey of (E,E)-1-(4-chlorophenyl)-6-methyl-N-(3-morpholin-4-ylpropoxy)hept-1-en-3-imine?
The InChIKey is DNHIABZIGXENRC-GXLFOEGHSA-N. The full InChI is InChI=1S/C21H31ClN2O2/c1-18(2)4-10-21(11-7-19-5-8-20(22)9-6-19)23-26-15-3-12-24-13-16-25-17-14-24/h5-9,11,18H,3-4,10,12-17H2,1-2H3/b11-7+,23-21+.
What are the key properties of (E,E)-1-(4-chlorophenyl)-6-methyl-N-(3-morpholin-4-ylpropoxy)hept-1-en-3-imine?
(E,E)-1-(4-chlorophenyl)-6-methyl-N-(3-morpholin-4-ylpropoxy)hept-1-en-3-imine has a molecular weight of 378.94 g/mol, XLogP of 4.88, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,E)-1-(4-chlorophenyl)-6-methyl-N-(3-morpholin-4-ylpropoxy)hept-1-en-3-imine is sourced from PubChem (CID 18993372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).