(E)-1-(4-chlorophenyl)-N-methoxy-3-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]propan-1-imine

C20H24ClN3O2 — CID 11394708

IUPAC(E)-1-(4-chlorophenyl)-N-methoxy-3-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]propan-1-imine
SMILESCO/N=C(\CCN1CCC(c2cccc[n+]2[O-])CC1)c1ccc(Cl)cc1
InChIInChI=1S/C20H24ClN3O2/c1-26-22-19(16-5-7-18(21)8-6-16)11-15-23-13-9-17(10-14-23)20-4-2-3-12-24(20)25/h2-8,12,17H,9-11,13-15H2,1H3/b22-19+
InChIKeyUXZSXFCPMYKUSL-ZBJSNUHESA-N
MW373.88 g/mol
LogP3.59
Rot. Bonds6

About (E)-1-(4-chlorophenyl)-N-methoxy-3-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]propan-1-imine

(E)-1-(4-chlorophenyl)-N-methoxy-3-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]propan-1-imine (PubChem CID 11394708) has the molecular formula C20H24ClN3O2 and a molecular weight of 373.88 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-N-methoxy-3-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]propan-1-imine.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-N-methoxy-3-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]propan-1-imine
PubChem CID11394708
Molecular FormulaC20H24ClN3O2
Molecular Weight373.88 g/mol
Exact Mass373.16
IUPAC Name(E)-1-(4-chlorophenyl)-N-methoxy-3-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]propan-1-imine
SMILESCO/N=C(\CCN1CCC(c2cccc[n+]2[O-])CC1)c1ccc(Cl)cc1
InChIInChI=1S/C20H24ClN3O2/c1-26-22-19(16-5-7-18(21)8-6-16)11-15-23-13-9-17(10-14-23)20-4-2-3-12-24(20)25/h2-8,12,17H,9-11,13-15H2,1H3/b22-19+
InChIKeyUXZSXFCPMYKUSL-ZBJSNUHESA-N
XLogP3.59
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (E)-1-(4-chlorophenyl)-N-methoxy-3-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]propan-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)-1-(4-chlorophenyl)-N-methoxy-3-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]propan-1-imine?
The IUPAC name of (E)-1-(4-chlorophenyl)-N-methoxy-3-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]propan-1-imine (CID 11394708) is (E)-1-(4-chlorophenyl)-N-methoxy-3-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]propan-1-imine.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-N-methoxy-3-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]propan-1-imine?
The canonical SMILES for (E)-1-(4-chlorophenyl)-N-methoxy-3-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]propan-1-imine is CO/N=C(\CCN1CCC(c2cccc[n+]2[O-])CC1)c1ccc(Cl)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-N-methoxy-3-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]propan-1-imine?
The InChIKey is UXZSXFCPMYKUSL-ZBJSNUHESA-N. The full InChI is InChI=1S/C20H24ClN3O2/c1-26-22-19(16-5-7-18(21)8-6-16)11-15-23-13-9-17(10-14-23)20-4-2-3-12-24(20)25/h2-8,12,17H,9-11,13-15H2,1H3/b22-19+.
What are the key properties of (E)-1-(4-chlorophenyl)-N-methoxy-3-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]propan-1-imine?
(E)-1-(4-chlorophenyl)-N-methoxy-3-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]propan-1-imine has a molecular weight of 373.88 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-N-methoxy-3-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]propan-1-imine is sourced from PubChem (CID 11394708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).