1-[2-[(1-benzylpiperidin-4-yl)methoxy]-4-pyridinyl]-2-hydroxyiminoethanone;hydrochloride

C20H24ClN3O3 — CID 140634256

IUPAC1-[2-[(1-benzylpiperidin-4-yl)methoxy]-4-pyridinyl]-2-hydroxyiminoethanone;hydrochloride
SMILESCl.O=C(C=NO)c1ccnc(OCC2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C20H23N3O3.ClH/c24-19(13-22-25)18-6-9-21-20(12-18)26-15-17-7-10-23(11-8-17)14-16-4-2-1-3-5-16;/h1-6,9,12-13,17,25H,7-8,10-11,14-15H2;1H
InChIKeyMBEIBUGBGQHBEB-UHFFFAOYSA-N
MW389.88 g/mol
LogP3.44
Rot. Bonds7

About 1-[2-[(1-benzylpiperidin-4-yl)methoxy]-4-pyridinyl]-2-hydroxyiminoethanone;hydrochloride

1-[2-[(1-benzylpiperidin-4-yl)methoxy]-4-pyridinyl]-2-hydroxyiminoethanone;hydrochloride (PubChem CID 140634256) has the molecular formula C20H24ClN3O3 and a molecular weight of 389.88 g/mol. Its IUPAC name is 1-[2-[(1-benzylpiperidin-4-yl)methoxy]-4-pyridinyl]-2-hydroxyiminoethanone;hydrochloride.

Molecular Properties

Compound Name1-[2-[(1-benzylpiperidin-4-yl)methoxy]-4-pyridinyl]-2-hydroxyiminoethanone;hydrochloride
PubChem CID140634256
Molecular FormulaC20H24ClN3O3
Molecular Weight389.88 g/mol
Exact Mass389.15
IUPAC Name1-[2-[(1-benzylpiperidin-4-yl)methoxy]-4-pyridinyl]-2-hydroxyiminoethanone;hydrochloride
SMILESCl.O=C(C=NO)c1ccnc(OCC2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C20H23N3O3.ClH/c24-19(13-22-25)18-6-9-21-20(12-18)26-15-17-7-10-23(11-8-17)14-16-4-2-1-3-5-16;/h1-6,9,12-13,17,25H,7-8,10-11,14-15H2;1H
InChIKeyMBEIBUGBGQHBEB-UHFFFAOYSA-N
XLogP3.44
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 53.44
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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Related Compounds

(2E)-N-[(1-benzylpiperidin-4-yl)methyl]-2-hydroxyiminoacetamide;hydrochloride
CID 73335428
2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methoxy]pyridine
CID 166602497
1-benzyl-4-(phenoxymethyl)piperidine
CID 18919890
N-(1-benzylpiperidin-4-yl)-2-(thiolan-3-yloxy)pyridine-4-carboxamide
CID 91815641
4-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methoxy]pyridine-2-carboxamide
CID 166603390
N-[(3S)-1-benzyl-5-oxopyrrolidin-3-yl]-2-(oxan-4-ylmethoxy)pyridine-4-carboxamide
CID 124891971
2-[(1-benzylpiperidin-4-yl)methyl]propanedioate;hydrochloride
CID 18386676
2-[4-[(1-benzylpiperidin-4-yl)methoxy]phenyl]-3H-benzimidazole-5-carboxamide
CID 11524997
5-[(1-benzylpiperidin-4-yl)methoxy]-2-chloro-[1,3]thiazolo[5,4-b]pyridine
CID 131985348
4-[[1-[(3-bromophenyl)methyl]piperidin-4-yl]methoxy]pyridine-2-carboxamide
CID 166603548
(1-benzylpyrrolidin-3-yl)methanol;hydrochloride
CID 75485238
2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methoxy]pyrazine
CID 154580959

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-benzylpiperidin-4-yl)methoxy]-4-pyridinyl]-2-hydroxyiminoethanone;hydrochloride?
The IUPAC name of 1-[2-[(1-benzylpiperidin-4-yl)methoxy]-4-pyridinyl]-2-hydroxyiminoethanone;hydrochloride (CID 140634256) is 1-[2-[(1-benzylpiperidin-4-yl)methoxy]-4-pyridinyl]-2-hydroxyiminoethanone;hydrochloride.
What is the SMILES notation for 1-[2-[(1-benzylpiperidin-4-yl)methoxy]-4-pyridinyl]-2-hydroxyiminoethanone;hydrochloride?
The canonical SMILES for 1-[2-[(1-benzylpiperidin-4-yl)methoxy]-4-pyridinyl]-2-hydroxyiminoethanone;hydrochloride is Cl.O=C(C=NO)c1ccnc(OCC2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of 1-[2-[(1-benzylpiperidin-4-yl)methoxy]-4-pyridinyl]-2-hydroxyiminoethanone;hydrochloride?
The InChIKey is MBEIBUGBGQHBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3.ClH/c24-19(13-22-25)18-6-9-21-20(12-18)26-15-17-7-10-23(11-8-17)14-16-4-2-1-3-5-16;/h1-6,9,12-13,17,25H,7-8,10-11,14-15H2;1H.
What are the key properties of 1-[2-[(1-benzylpiperidin-4-yl)methoxy]-4-pyridinyl]-2-hydroxyiminoethanone;hydrochloride?
1-[2-[(1-benzylpiperidin-4-yl)methoxy]-4-pyridinyl]-2-hydroxyiminoethanone;hydrochloride has a molecular weight of 389.88 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1-benzylpiperidin-4-yl)methoxy]-4-pyridinyl]-2-hydroxyiminoethanone;hydrochloride is sourced from PubChem (CID 140634256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).