but-2-enedioic acid;(3Z)-N-(2-hydroxy-3-piperidin-1-ylpropoxy)pyridine-3-carboximidoyl chloride

C18H24ClN3O6 — CID 87925320

IUPACbut-2-enedioic acid;(3Z)-N-(2-hydroxy-3-piperidin-1-ylpropoxy)pyridine-3-carboximidoyl chloride
SMILESO=C(O)C=CC(=O)O.OC(CO/N=C(\Cl)c1cccnc1)CN1CCCCC1
InChIInChI=1S/C14H20ClN3O2.C4H4O4/c15-14(12-5-4-6-16-9-12)17-20-11-13(19)10-18-7-2-1-3-8-18;5-3(6)1-2-4(7)8/h4-6,9,13,19H,1-3,7-8,10-11H2;1-2H,(H,5,6)(H,7,8)/b17-14-;
InChIKeyRPNGOMBXNOMBCG-SBBUSYCLSA-N
MW413.86 g/mol
LogP1.56
Rot. Bonds8

About but-2-enedioic acid;(3Z)-N-(2-hydroxy-3-piperidin-1-ylpropoxy)pyridine-3-carboximidoyl chloride

but-2-enedioic acid;(3Z)-N-(2-hydroxy-3-piperidin-1-ylpropoxy)pyridine-3-carboximidoyl chloride (PubChem CID 87925320) has the molecular formula C18H24ClN3O6 and a molecular weight of 413.86 g/mol. Its IUPAC name is but-2-enedioic acid;(3Z)-N-(2-hydroxy-3-piperidin-1-ylpropoxy)pyridine-3-carboximidoyl chloride.

Molecular Properties

Compound Namebut-2-enedioic acid;(3Z)-N-(2-hydroxy-3-piperidin-1-ylpropoxy)pyridine-3-carboximidoyl chloride
PubChem CID87925320
Molecular FormulaC18H24ClN3O6
Molecular Weight413.86 g/mol
Exact Mass413.14
IUPAC Namebut-2-enedioic acid;(3Z)-N-(2-hydroxy-3-piperidin-1-ylpropoxy)pyridine-3-carboximidoyl chloride
SMILESO=C(O)C=CC(=O)O.OC(CO/N=C(\Cl)c1cccnc1)CN1CCCCC1
InChIInChI=1S/C14H20ClN3O2.C4H4O4/c15-14(12-5-4-6-16-9-12)17-20-11-13(19)10-18-7-2-1-3-8-18;5-3(6)1-2-4(7)8/h4-6,9,13,19H,1-3,7-8,10-11H2;1-2H,(H,5,6)(H,7,8)/b17-14-;
InChIKeyRPNGOMBXNOMBCG-SBBUSYCLSA-N
XLogP1.56
TPSA132.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[1-[(Z)-[chloro(pyridin-3-yl)methylidene]amino]oxy-3-piperidin-1-ylpropan-2-yl] benzoate
CID 87475056
N'-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]pyridine-3-carboximidamide
CID 76956160
N-(3-piperidin-1-ylpropoxy)pyridine-3-carboximidoyl chloride;dihydrochloride
CID 73462266
N-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride;dihydrochloride
CID 87879749
N'-(2-chloro-3-piperidin-1-ylpropoxy)pyridine-3-carboximidamide
CID 57148724
(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
N-(2-hydroxy-3-piperidin-1-ylpropoxy)-3-phenylprop-2-enimidoyl chloride
CID 73432834
(2Z)-N-(2-hydroxy-3-piperidin-1-ylpropoxy)thiophene-2-carboximidoyl chloride
CID 87474647
[1-[(Z)-[amino(pyridin-3-yl)methylidene]amino]oxy-3-piperidin-1-ylpropan-2-yl] acetate
CID 139785157
[1-[(Z)-[amino(pyridin-3-yl)methylidene]amino]oxy-3-piperidin-1-ylpropan-2-yl] furan-2-carboxylate
CID 87474140
6-chloro-N-(2-hydroxy-3-piperidin-1-ylpropoxy)-4-methylpyridine-3-carboximidoyl chloride
CID 171852943
1-hydroxy-N'-(2-hydroxy-3-piperidin-1-ylpropoxy)pyridin-1-ium-3-carboximidamide
CID 164938287

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;(3Z)-N-(2-hydroxy-3-piperidin-1-ylpropoxy)pyridine-3-carboximidoyl chloride?
The IUPAC name of but-2-enedioic acid;(3Z)-N-(2-hydroxy-3-piperidin-1-ylpropoxy)pyridine-3-carboximidoyl chloride (CID 87925320) is but-2-enedioic acid;(3Z)-N-(2-hydroxy-3-piperidin-1-ylpropoxy)pyridine-3-carboximidoyl chloride.
What is the SMILES notation for but-2-enedioic acid;(3Z)-N-(2-hydroxy-3-piperidin-1-ylpropoxy)pyridine-3-carboximidoyl chloride?
The canonical SMILES for but-2-enedioic acid;(3Z)-N-(2-hydroxy-3-piperidin-1-ylpropoxy)pyridine-3-carboximidoyl chloride is O=C(O)C=CC(=O)O.OC(CO/N=C(\Cl)c1cccnc1)CN1CCCCC1.
What is the InChIKey of but-2-enedioic acid;(3Z)-N-(2-hydroxy-3-piperidin-1-ylpropoxy)pyridine-3-carboximidoyl chloride?
The InChIKey is RPNGOMBXNOMBCG-SBBUSYCLSA-N. The full InChI is InChI=1S/C14H20ClN3O2.C4H4O4/c15-14(12-5-4-6-16-9-12)17-20-11-13(19)10-18-7-2-1-3-8-18;5-3(6)1-2-4(7)8/h4-6,9,13,19H,1-3,7-8,10-11H2;1-2H,(H,5,6)(H,7,8)/b17-14-;.
What are the key properties of but-2-enedioic acid;(3Z)-N-(2-hydroxy-3-piperidin-1-ylpropoxy)pyridine-3-carboximidoyl chloride?
but-2-enedioic acid;(3Z)-N-(2-hydroxy-3-piperidin-1-ylpropoxy)pyridine-3-carboximidoyl chloride has a molecular weight of 413.86 g/mol, XLogP of 1.56, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;(3Z)-N-(2-hydroxy-3-piperidin-1-ylpropoxy)pyridine-3-carboximidoyl chloride is sourced from PubChem (CID 87925320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).