(1Z,2E,4Z)-2-ethenyl-N-(2-hydroxy-3-piperidin-1-ylpropoxy)-5-nitrosopenta-2,4-dienimidoyl chloride

C15H22ClN3O3 — CID 167080244

IUPAC(1Z,2E,4Z)-2-ethenyl-N-(2-hydroxy-3-piperidin-1-ylpropoxy)-5-nitrosopenta-2,4-dienimidoyl chloride
SMILESC=CC(=C\C=C/N=O)/C(Cl)=N/OCC(O)CN1CCCCC1
InChIInChI=1S/C15H22ClN3O3/c1-2-13(7-6-8-17-21)15(16)18-22-12-14(20)11-19-9-4-3-5-10-19/h2,6-8,14,20H,1,3-5,9-12H2/b8-6-,13-7+,18-15-
InChIKeyJGFRJYQLIYKBIG-UZIAWHKPSA-N
MW327.81 g/mol
LogP2.79
Rot. Bonds9

About (1Z,2E,4Z)-2-ethenyl-N-(2-hydroxy-3-piperidin-1-ylpropoxy)-5-nitrosopenta-2,4-dienimidoyl chloride

(1Z,2E,4Z)-2-ethenyl-N-(2-hydroxy-3-piperidin-1-ylpropoxy)-5-nitrosopenta-2,4-dienimidoyl chloride (PubChem CID 167080244) has the molecular formula C15H22ClN3O3 and a molecular weight of 327.81 g/mol. Its IUPAC name is (1Z,2E,4Z)-2-ethenyl-N-(2-hydroxy-3-piperidin-1-ylpropoxy)-5-nitrosopenta-2,4-dienimidoyl chloride.

Molecular Properties

Compound Name(1Z,2E,4Z)-2-ethenyl-N-(2-hydroxy-3-piperidin-1-ylpropoxy)-5-nitrosopenta-2,4-dienimidoyl chloride
PubChem CID167080244
Molecular FormulaC15H22ClN3O3
Molecular Weight327.81 g/mol
Exact Mass327.13
IUPAC Name(1Z,2E,4Z)-2-ethenyl-N-(2-hydroxy-3-piperidin-1-ylpropoxy)-5-nitrosopenta-2,4-dienimidoyl chloride
SMILESC=CC(=C\C=C/N=O)/C(Cl)=N/OCC(O)CN1CCCCC1
InChIInChI=1S/C15H22ClN3O3/c1-2-13(7-6-8-17-21)15(16)18-22-12-14(20)11-19-9-4-3-5-10-19/h2,6-8,14,20H,1,3-5,9-12H2/b8-6-,13-7+,18-15-
InChIKeyJGFRJYQLIYKBIG-UZIAWHKPSA-N
XLogP2.79
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 52.79
H-Bond Donors ≤ 51
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxy-3-piperidin-1-ylpropoxy)-3-phenylprop-2-enimidoyl chloride
CID 73432834
(4Z)-N-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-4-methylpiperidine-4-carboximidoyl chloride
CID 172516437
(2Z)-N-(2-hydroxy-3-piperidin-1-ylpropoxy)thiophene-2-carboximidoyl chloride
CID 87474647
(Z,2E)-2-ethylidene-N'-(2-hydroxy-3-piperidin-1-ylpropoxy)-5-(methylamino)pent-3-enimidamide
CID 144530510
but-2-enedioic acid;(3Z)-N-(2-hydroxy-3-piperidin-1-ylpropoxy)pyridine-3-carboximidoyl chloride
CID 87925320
6-chloro-N-(2-hydroxy-3-piperidin-1-ylpropoxy)-4-methylpyridine-3-carboximidoyl chloride
CID 171852943
(Z)-but-2-enedioic acid;N-(2-hydroxy-3-piperidin-1-ylpropoxy)-1-oxidopyridin-1-ium-3-carboximidoyl chloride
CID 87879747
(2S)-3-piperidin-1-ylpropane-1,2-diol
CID 854495
1-[di(thiophen-3-yl)methylideneamino]oxy-3-piperidin-1-ylpropan-2-ol
CID 110183081
N-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride;dihydrochloride
CID 87879749
1-[4-(2-hydroxy-3-prop-2-enoxypropyl)-1,4-diazepan-1-yl]-3-prop-2-enoxypropan-2-ol
CID 86764691
N-(2-hydroxy-3-piperidin-1-ylpropoxy)-2H-quinoline-1-carboximidoyl chloride
CID 150474069

Frequently Asked Questions

What is the IUPAC name of (1Z,2E,4Z)-2-ethenyl-N-(2-hydroxy-3-piperidin-1-ylpropoxy)-5-nitrosopenta-2,4-dienimidoyl chloride?
The IUPAC name of (1Z,2E,4Z)-2-ethenyl-N-(2-hydroxy-3-piperidin-1-ylpropoxy)-5-nitrosopenta-2,4-dienimidoyl chloride (CID 167080244) is (1Z,2E,4Z)-2-ethenyl-N-(2-hydroxy-3-piperidin-1-ylpropoxy)-5-nitrosopenta-2,4-dienimidoyl chloride.
What is the SMILES notation for (1Z,2E,4Z)-2-ethenyl-N-(2-hydroxy-3-piperidin-1-ylpropoxy)-5-nitrosopenta-2,4-dienimidoyl chloride?
The canonical SMILES for (1Z,2E,4Z)-2-ethenyl-N-(2-hydroxy-3-piperidin-1-ylpropoxy)-5-nitrosopenta-2,4-dienimidoyl chloride is C=CC(=C\C=C/N=O)/C(Cl)=N/OCC(O)CN1CCCCC1.
What is the InChIKey of (1Z,2E,4Z)-2-ethenyl-N-(2-hydroxy-3-piperidin-1-ylpropoxy)-5-nitrosopenta-2,4-dienimidoyl chloride?
The InChIKey is JGFRJYQLIYKBIG-UZIAWHKPSA-N. The full InChI is InChI=1S/C15H22ClN3O3/c1-2-13(7-6-8-17-21)15(16)18-22-12-14(20)11-19-9-4-3-5-10-19/h2,6-8,14,20H,1,3-5,9-12H2/b8-6-,13-7+,18-15-.
What are the key properties of (1Z,2E,4Z)-2-ethenyl-N-(2-hydroxy-3-piperidin-1-ylpropoxy)-5-nitrosopenta-2,4-dienimidoyl chloride?
(1Z,2E,4Z)-2-ethenyl-N-(2-hydroxy-3-piperidin-1-ylpropoxy)-5-nitrosopenta-2,4-dienimidoyl chloride has a molecular weight of 327.81 g/mol, XLogP of 2.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,2E,4Z)-2-ethenyl-N-(2-hydroxy-3-piperidin-1-ylpropoxy)-5-nitrosopenta-2,4-dienimidoyl chloride is sourced from PubChem (CID 167080244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).