3-hydroxy-2-(3-morpholin-4-ylpropyliminomethyl)-5-phenylcyclohex-2-en-1-one

C20H26N2O3 — CID 135452349

IUPAC3-hydroxy-2-(3-morpholin-4-ylpropyliminomethyl)-5-phenylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1/C=N/CCCN1CCOCC1
InChIInChI=1S/C20H26N2O3/c23-19-13-17(16-5-2-1-3-6-16)14-20(24)18(19)15-21-7-4-8-22-9-11-25-12-10-22/h1-3,5-6,15,17,23H,4,7-14H2/b21-15+
InChIKeyMPPPDEDRTZWYSL-RCCKNPSSSA-N
MW342.44 g/mol
LogP2.74
Rot. Bonds6

About 3-hydroxy-2-(3-morpholin-4-ylpropyliminomethyl)-5-phenylcyclohex-2-en-1-one

3-hydroxy-2-(3-morpholin-4-ylpropyliminomethyl)-5-phenylcyclohex-2-en-1-one (PubChem CID 135452349) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 3-hydroxy-2-(3-morpholin-4-ylpropyliminomethyl)-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(3-morpholin-4-ylpropyliminomethyl)-5-phenylcyclohex-2-en-1-one
PubChem CID135452349
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name3-hydroxy-2-(3-morpholin-4-ylpropyliminomethyl)-5-phenylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1/C=N/CCCN1CCOCC1
InChIInChI=1S/C20H26N2O3/c23-19-13-17(16-5-2-1-3-6-16)14-20(24)18(19)15-21-7-4-8-22-9-11-25-12-10-22/h1-3,5-6,15,17,23H,4,7-14H2/b21-15+
InChIKeyMPPPDEDRTZWYSL-RCCKNPSSSA-N
XLogP2.74
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(3-morpholin-4-ylpropyliminomethyl)-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-(3-morpholin-4-ylpropyliminomethyl)-5-phenylcyclohex-2-en-1-one (CID 135452349) is 3-hydroxy-2-(3-morpholin-4-ylpropyliminomethyl)-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-(3-morpholin-4-ylpropyliminomethyl)-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-(3-morpholin-4-ylpropyliminomethyl)-5-phenylcyclohex-2-en-1-one is O=C1CC(c2ccccc2)CC(O)=C1/C=N/CCCN1CCOCC1.
What is the InChIKey of 3-hydroxy-2-(3-morpholin-4-ylpropyliminomethyl)-5-phenylcyclohex-2-en-1-one?
The InChIKey is MPPPDEDRTZWYSL-RCCKNPSSSA-N. The full InChI is InChI=1S/C20H26N2O3/c23-19-13-17(16-5-2-1-3-6-16)14-20(24)18(19)15-21-7-4-8-22-9-11-25-12-10-22/h1-3,5-6,15,17,23H,4,7-14H2/b21-15+.
What are the key properties of 3-hydroxy-2-(3-morpholin-4-ylpropyliminomethyl)-5-phenylcyclohex-2-en-1-one?
3-hydroxy-2-(3-morpholin-4-ylpropyliminomethyl)-5-phenylcyclohex-2-en-1-one has a molecular weight of 342.44 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(3-morpholin-4-ylpropyliminomethyl)-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 135452349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).