[1-[(Z)-[chloro(pyridin-3-yl)methylidene]amino]oxy-3-piperidin-1-ylpropan-2-yl] benzoate

C21H24ClN3O3 — CID 87475056

IUPAC[1-[(Z)-[chloro(pyridin-3-yl)methylidene]amino]oxy-3-piperidin-1-ylpropan-2-yl] benzoate
SMILESO=C(OC(CO/N=C(\Cl)c1cccnc1)CN1CCCCC1)c1ccccc1
InChIInChI=1S/C21H24ClN3O3/c22-20(18-10-7-11-23-14-18)24-27-16-19(15-25-12-5-2-6-13-25)28-21(26)17-8-3-1-4-9-17/h1,3-4,7-11,14,19H,2,5-6,12-13,15-16H2/b24-20-
InChIKeyIKBBRKZDODTRJO-GFMRDNFCSA-N
MW401.89 g/mol
LogP3.71
Rot. Bonds8

About [1-[(Z)-[chloro(pyridin-3-yl)methylidene]amino]oxy-3-piperidin-1-ylpropan-2-yl] benzoate

[1-[(Z)-[chloro(pyridin-3-yl)methylidene]amino]oxy-3-piperidin-1-ylpropan-2-yl] benzoate (PubChem CID 87475056) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is [1-[(Z)-[chloro(pyridin-3-yl)methylidene]amino]oxy-3-piperidin-1-ylpropan-2-yl] benzoate.

Molecular Properties

Compound Name[1-[(Z)-[chloro(pyridin-3-yl)methylidene]amino]oxy-3-piperidin-1-ylpropan-2-yl] benzoate
PubChem CID87475056
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Name[1-[(Z)-[chloro(pyridin-3-yl)methylidene]amino]oxy-3-piperidin-1-ylpropan-2-yl] benzoate
SMILESO=C(OC(CO/N=C(\Cl)c1cccnc1)CN1CCCCC1)c1ccccc1
InChIInChI=1S/C21H24ClN3O3/c22-20(18-10-7-11-23-14-18)24-27-16-19(15-25-12-5-2-6-13-25)28-21(26)17-8-3-1-4-9-17/h1,3-4,7-11,14,19H,2,5-6,12-13,15-16H2/b24-20-
InChIKeyIKBBRKZDODTRJO-GFMRDNFCSA-N
XLogP3.71
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

but-2-enedioic acid;(3Z)-N-(2-hydroxy-3-piperidin-1-ylpropoxy)pyridine-3-carboximidoyl chloride
CID 87925320
[1-[(Z)-[amino(pyridin-3-yl)methylidene]amino]oxy-3-piperidin-1-ylpropan-2-yl] acetate
CID 139785157
1,3-di(piperidin-1-yl)propan-2-yl benzoate dichloride
CID 45108743
[1-[(Z)-[amino(pyridin-3-yl)methylidene]amino]oxy-3-piperidin-1-ylpropan-2-yl] furan-2-carboxylate
CID 87474140
N-(3-piperidin-1-ylpropoxy)pyridine-3-carboximidoyl chloride;dihydrochloride
CID 73462266
N'-(2-chloro-3-piperidin-1-ylpropoxy)pyridine-3-carboximidamide
CID 57148724
N'-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]pyridine-3-carboximidamide
CID 76956160
[(1S)-1-phenyl-2-piperidin-1-ylethyl] benzoate
CID 177441507
(1-phenoxy-3-pyrrolidin-1-ylpropan-2-yl) furan-2-carboxylate;hydrochloride
CID 117068713
(Z)-but-2-enedioic acid;N-(2-hydroxy-3-piperidin-1-ylpropoxy)-1-oxidopyridin-1-ium-3-carboximidoyl chloride
CID 87879747
(1-imidazol-1-yl-3-phenoxypropan-2-yl) benzoate
CID 2827447
(3Z)-N-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride;(3Z)-N-(2-hydroxy-3-piperidin-1-ylpropoxy)-1-oxidopyridin-1-ium-3-carboximidoyl chloride;(3Z)-N-(2-hydroxy-3-piperidin-1-ylpropoxy)pyridine-3-carboximidoyl chloride;5-(piperidin-1-ylmethyl)-3-pyridin-3-yl-5,6-dihydro-2H-1,2,4-oxadiazine
CID 172920121

Frequently Asked Questions

What is the IUPAC name of [1-[(Z)-[chloro(pyridin-3-yl)methylidene]amino]oxy-3-piperidin-1-ylpropan-2-yl] benzoate?
The IUPAC name of [1-[(Z)-[chloro(pyridin-3-yl)methylidene]amino]oxy-3-piperidin-1-ylpropan-2-yl] benzoate (CID 87475056) is [1-[(Z)-[chloro(pyridin-3-yl)methylidene]amino]oxy-3-piperidin-1-ylpropan-2-yl] benzoate.
What is the SMILES notation for [1-[(Z)-[chloro(pyridin-3-yl)methylidene]amino]oxy-3-piperidin-1-ylpropan-2-yl] benzoate?
The canonical SMILES for [1-[(Z)-[chloro(pyridin-3-yl)methylidene]amino]oxy-3-piperidin-1-ylpropan-2-yl] benzoate is O=C(OC(CO/N=C(\Cl)c1cccnc1)CN1CCCCC1)c1ccccc1.
What is the InChIKey of [1-[(Z)-[chloro(pyridin-3-yl)methylidene]amino]oxy-3-piperidin-1-ylpropan-2-yl] benzoate?
The InChIKey is IKBBRKZDODTRJO-GFMRDNFCSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c22-20(18-10-7-11-23-14-18)24-27-16-19(15-25-12-5-2-6-13-25)28-21(26)17-8-3-1-4-9-17/h1,3-4,7-11,14,19H,2,5-6,12-13,15-16H2/b24-20-.
What are the key properties of [1-[(Z)-[chloro(pyridin-3-yl)methylidene]amino]oxy-3-piperidin-1-ylpropan-2-yl] benzoate?
[1-[(Z)-[chloro(pyridin-3-yl)methylidene]amino]oxy-3-piperidin-1-ylpropan-2-yl] benzoate has a molecular weight of 401.89 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(Z)-[chloro(pyridin-3-yl)methylidene]amino]oxy-3-piperidin-1-ylpropan-2-yl] benzoate is sourced from PubChem (CID 87475056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).