3-hydroxy-2-(3-morpholin-4-ylpropyliminomethyl)inden-1-one

C17H20N2O3 — CID 135449222

IUPAC3-hydroxy-2-(3-morpholin-4-ylpropyliminomethyl)inden-1-one
SMILESO=C1C(/C=N/CCCN2CCOCC2)=C(O)c2ccccc21
InChIInChI=1S/C17H20N2O3/c20-16-13-4-1-2-5-14(13)17(21)15(16)12-18-6-3-7-19-8-10-22-11-9-19/h1-2,4-5,12,20H,3,6-11H2/b18-12+
InChIKeyBCBJULSGVNUELV-LDADJPATSA-N
MW300.36 g/mol
LogP1.95
Rot. Bonds5

About 3-hydroxy-2-(3-morpholin-4-ylpropyliminomethyl)inden-1-one

3-hydroxy-2-(3-morpholin-4-ylpropyliminomethyl)inden-1-one (PubChem CID 135449222) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 3-hydroxy-2-(3-morpholin-4-ylpropyliminomethyl)inden-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(3-morpholin-4-ylpropyliminomethyl)inden-1-one
PubChem CID135449222
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name3-hydroxy-2-(3-morpholin-4-ylpropyliminomethyl)inden-1-one
SMILESO=C1C(/C=N/CCCN2CCOCC2)=C(O)c2ccccc21
InChIInChI=1S/C17H20N2O3/c20-16-13-4-1-2-5-14(13)17(21)15(16)12-18-6-3-7-19-8-10-22-11-9-19/h1-2,4-5,12,20H,3,6-11H2/b18-12+
InChIKeyBCBJULSGVNUELV-LDADJPATSA-N
XLogP1.95
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'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)inden-1-one?
The IUPAC name of 3-hydroxy-2-(3-morpholin-4-ylpropyliminomethyl)inden-1-one (CID 135449222) is 3-hydroxy-2-(3-morpholin-4-ylpropyliminomethyl)inden-1-one.
What is the SMILES notation for 3-hydroxy-2-(3-morpholin-4-ylpropyliminomethyl)inden-1-one?
The canonical SMILES for 3-hydroxy-2-(3-morpholin-4-ylpropyliminomethyl)inden-1-one is O=C1C(/C=N/CCCN2CCOCC2)=C(O)c2ccccc21.
What is the InChIKey of 3-hydroxy-2-(3-morpholin-4-ylpropyliminomethyl)inden-1-one?
The InChIKey is BCBJULSGVNUELV-LDADJPATSA-N. The full InChI is InChI=1S/C17H20N2O3/c20-16-13-4-1-2-5-14(13)17(21)15(16)12-18-6-3-7-19-8-10-22-11-9-19/h1-2,4-5,12,20H,3,6-11H2/b18-12+.
What are the key properties of 3-hydroxy-2-(3-morpholin-4-ylpropyliminomethyl)inden-1-one?
3-hydroxy-2-(3-morpholin-4-ylpropyliminomethyl)inden-1-one has a molecular weight of 300.36 g/mol, XLogP of 1.95, 5 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)inden-1-one is sourced from PubChem (CID 135449222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).