(2E)-1-[2-[(1-benzylpiperidin-4-yl)methoxy]-3-pyridinyl]-2-hydroxyiminoethanone

C20H23N3O3 — CID 86276159

IUPAC(2E)-1-[2-[(1-benzylpiperidin-4-yl)methoxy]-3-pyridinyl]-2-hydroxyiminoethanone
SMILESO=C(/C=N/O)c1cccnc1OCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H23N3O3/c24-19(13-22-25)18-7-4-10-21-20(18)26-15-17-8-11-23(12-9-17)14-16-5-2-1-3-6-16/h1-7,10,13,17,25H,8-9,11-12,14-15H2/b22-13+
InChIKeyRCSBOOYHQLGZGL-LPYMAVHISA-N
MW353.42 g/mol
LogP3.02
Rot. Bonds7

About (2E)-1-[2-[(1-benzylpiperidin-4-yl)methoxy]-3-pyridinyl]-2-hydroxyiminoethanone

(2E)-1-[2-[(1-benzylpiperidin-4-yl)methoxy]-3-pyridinyl]-2-hydroxyiminoethanone (PubChem CID 86276159) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is (2E)-1-[2-[(1-benzylpiperidin-4-yl)methoxy]-3-pyridinyl]-2-hydroxyiminoethanone.

Molecular Properties

Compound Name(2E)-1-[2-[(1-benzylpiperidin-4-yl)methoxy]-3-pyridinyl]-2-hydroxyiminoethanone
PubChem CID86276159
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name(2E)-1-[2-[(1-benzylpiperidin-4-yl)methoxy]-3-pyridinyl]-2-hydroxyiminoethanone
SMILESO=C(/C=N/O)c1cccnc1OCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H23N3O3/c24-19(13-22-25)18-7-4-10-21-20(18)26-15-17-8-11-23(12-9-17)14-16-5-2-1-3-6-16/h1-7,10,13,17,25H,8-9,11-12,14-15H2/b22-13+
InChIKeyRCSBOOYHQLGZGL-LPYMAVHISA-N
XLogP3.02
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-1-[2-[(1-benzylpiperidin-4-yl)methoxy]-3-pyridinyl]-2-hydroxyiminoethanone?
The IUPAC name of (2E)-1-[2-[(1-benzylpiperidin-4-yl)methoxy]-3-pyridinyl]-2-hydroxyiminoethanone (CID 86276159) is (2E)-1-[2-[(1-benzylpiperidin-4-yl)methoxy]-3-pyridinyl]-2-hydroxyiminoethanone.
What is the SMILES notation for (2E)-1-[2-[(1-benzylpiperidin-4-yl)methoxy]-3-pyridinyl]-2-hydroxyiminoethanone?
The canonical SMILES for (2E)-1-[2-[(1-benzylpiperidin-4-yl)methoxy]-3-pyridinyl]-2-hydroxyiminoethanone is O=C(/C=N/O)c1cccnc1OCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2E)-1-[2-[(1-benzylpiperidin-4-yl)methoxy]-3-pyridinyl]-2-hydroxyiminoethanone?
The InChIKey is RCSBOOYHQLGZGL-LPYMAVHISA-N. The full InChI is InChI=1S/C20H23N3O3/c24-19(13-22-25)18-7-4-10-21-20(18)26-15-17-8-11-23(12-9-17)14-16-5-2-1-3-6-16/h1-7,10,13,17,25H,8-9,11-12,14-15H2/b22-13+.
What are the key properties of (2E)-1-[2-[(1-benzylpiperidin-4-yl)methoxy]-3-pyridinyl]-2-hydroxyiminoethanone?
(2E)-1-[2-[(1-benzylpiperidin-4-yl)methoxy]-3-pyridinyl]-2-hydroxyiminoethanone has a molecular weight of 353.42 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-[2-[(1-benzylpiperidin-4-yl)methoxy]-3-pyridinyl]-2-hydroxyiminoethanone is sourced from PubChem (CID 86276159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).