3-hydroxy-2-(2-morpholin-4-ylethyliminomethyl)inden-1-one;hydrochloride

C16H19ClN2O3 — CID 135417381

IUPAC3-hydroxy-2-(2-morpholin-4-ylethyliminomethyl)inden-1-one;hydrochloride
SMILESCl.O=C1C(/C=N/CCN2CCOCC2)=C(O)c2ccccc21
InChIInChI=1S/C16H18N2O3.ClH/c19-15-12-3-1-2-4-13(12)16(20)14(15)11-17-5-6-18-7-9-21-10-8-18;/h1-4,11,19H,5-10H2;1H/b17-11+;
InChIKeyBTUIPEBUGZDARP-SJDTYFKWSA-N
MW322.79 g/mol
LogP1.98
Rot. Bonds4

About 3-hydroxy-2-(2-morpholin-4-ylethyliminomethyl)inden-1-one;hydrochloride

3-hydroxy-2-(2-morpholin-4-ylethyliminomethyl)inden-1-one;hydrochloride (PubChem CID 135417381) has the molecular formula C16H19ClN2O3 and a molecular weight of 322.79 g/mol. Its IUPAC name is 3-hydroxy-2-(2-morpholin-4-ylethyliminomethyl)inden-1-one;hydrochloride.

Molecular Properties

Compound Name3-hydroxy-2-(2-morpholin-4-ylethyliminomethyl)inden-1-one;hydrochloride
PubChem CID135417381
Molecular FormulaC16H19ClN2O3
Molecular Weight322.79 g/mol
Exact Mass322.11
IUPAC Name3-hydroxy-2-(2-morpholin-4-ylethyliminomethyl)inden-1-one;hydrochloride
SMILESCl.O=C1C(/C=N/CCN2CCOCC2)=C(O)c2ccccc21
InChIInChI=1S/C16H18N2O3.ClH/c19-15-12-3-1-2-4-13(12)16(20)14(15)11-17-5-6-18-7-9-21-10-8-18;/h1-4,11,19H,5-10H2;1H/b17-11+;
InChIKeyBTUIPEBUGZDARP-SJDTYFKWSA-N
XLogP1.98
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 51.98
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': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(2-morpholin-4-ylethyliminomethyl)inden-1-one;hydrochloride?
The IUPAC name of 3-hydroxy-2-(2-morpholin-4-ylethyliminomethyl)inden-1-one;hydrochloride (CID 135417381) is 3-hydroxy-2-(2-morpholin-4-ylethyliminomethyl)inden-1-one;hydrochloride.
What is the SMILES notation for 3-hydroxy-2-(2-morpholin-4-ylethyliminomethyl)inden-1-one;hydrochloride?
The canonical SMILES for 3-hydroxy-2-(2-morpholin-4-ylethyliminomethyl)inden-1-one;hydrochloride is Cl.O=C1C(/C=N/CCN2CCOCC2)=C(O)c2ccccc21.
What is the InChIKey of 3-hydroxy-2-(2-morpholin-4-ylethyliminomethyl)inden-1-one;hydrochloride?
The InChIKey is BTUIPEBUGZDARP-SJDTYFKWSA-N. The full InChI is InChI=1S/C16H18N2O3.ClH/c19-15-12-3-1-2-4-13(12)16(20)14(15)11-17-5-6-18-7-9-21-10-8-18;/h1-4,11,19H,5-10H2;1H/b17-11+;.
What are the key properties of 3-hydroxy-2-(2-morpholin-4-ylethyliminomethyl)inden-1-one;hydrochloride?
3-hydroxy-2-(2-morpholin-4-ylethyliminomethyl)inden-1-one;hydrochloride has a molecular weight of 322.79 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(2-morpholin-4-ylethyliminomethyl)inden-1-one;hydrochloride is sourced from PubChem (CID 135417381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).