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

C17H21ClN2O2 — CID 135417379

IUPAC3-hydroxy-2-(2-piperidin-1-ylethyliminomethyl)inden-1-one;hydrochloride
SMILESCl.O=C1C(/C=N/CCN2CCCCC2)=C(O)c2ccccc21
InChIInChI=1S/C17H20N2O2.ClH/c20-16-13-6-2-3-7-14(13)17(21)15(16)12-18-8-11-19-9-4-1-5-10-19;/h2-3,6-7,12,20H,1,4-5,8-11H2;1H/b18-12+;
InChIKeyNGSVOKZZWKQEPF-XMMWENQYSA-N
MW320.82 g/mol
LogP3.13
Rot. Bonds4

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

3-hydroxy-2-(2-piperidin-1-ylethyliminomethyl)inden-1-one;hydrochloride (PubChem CID 135417379) has the molecular formula C17H21ClN2O2 and a molecular weight of 320.82 g/mol. Its IUPAC name is 3-hydroxy-2-(2-piperidin-1-ylethyliminomethyl)inden-1-one;hydrochloride.

Molecular Properties

Compound Name3-hydroxy-2-(2-piperidin-1-ylethyliminomethyl)inden-1-one;hydrochloride
PubChem CID135417379
Molecular FormulaC17H21ClN2O2
Molecular Weight320.82 g/mol
Exact Mass320.13
IUPAC Name3-hydroxy-2-(2-piperidin-1-ylethyliminomethyl)inden-1-one;hydrochloride
SMILESCl.O=C1C(/C=N/CCN2CCCCC2)=C(O)c2ccccc21
InChIInChI=1S/C17H20N2O2.ClH/c20-16-13-6-2-3-7-14(13)17(21)15(16)12-18-8-11-19-9-4-1-5-10-19;/h2-3,6-7,12,20H,1,4-5,8-11H2;1H/b18-12+;
InChIKeyNGSVOKZZWKQEPF-XMMWENQYSA-N
XLogP3.13
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-piperidin-1-ylethyliminomethyl)inden-1-one;hydrochloride?
The IUPAC name of 3-hydroxy-2-(2-piperidin-1-ylethyliminomethyl)inden-1-one;hydrochloride (CID 135417379) is 3-hydroxy-2-(2-piperidin-1-ylethyliminomethyl)inden-1-one;hydrochloride.
What is the SMILES notation for 3-hydroxy-2-(2-piperidin-1-ylethyliminomethyl)inden-1-one;hydrochloride?
The canonical SMILES for 3-hydroxy-2-(2-piperidin-1-ylethyliminomethyl)inden-1-one;hydrochloride is Cl.O=C1C(/C=N/CCN2CCCCC2)=C(O)c2ccccc21.
What is the InChIKey of 3-hydroxy-2-(2-piperidin-1-ylethyliminomethyl)inden-1-one;hydrochloride?
The InChIKey is NGSVOKZZWKQEPF-XMMWENQYSA-N. The full InChI is InChI=1S/C17H20N2O2.ClH/c20-16-13-6-2-3-7-14(13)17(21)15(16)12-18-8-11-19-9-4-1-5-10-19;/h2-3,6-7,12,20H,1,4-5,8-11H2;1H/b18-12+;.
What are the key properties of 3-hydroxy-2-(2-piperidin-1-ylethyliminomethyl)inden-1-one;hydrochloride?
3-hydroxy-2-(2-piperidin-1-ylethyliminomethyl)inden-1-one;hydrochloride has a molecular weight of 320.82 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(2-piperidin-1-ylethyliminomethyl)inden-1-one;hydrochloride is sourced from PubChem (CID 135417379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).