(E)-3-amino-3-[1-(4-chlorophenyl)piperidin-4-yl]oxy-2-hydrazinylprop-2-enoic acid

C14H19ClN4O3 — CID 155746214

IUPAC(E)-3-amino-3-[1-(4-chlorophenyl)piperidin-4-yl]oxy-2-hydrazinylprop-2-enoic acid
SMILESNN/C(C(=O)O)=C(\N)OC1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H19ClN4O3/c15-9-1-3-10(4-2-9)19-7-5-11(6-8-19)22-13(16)12(18-17)14(20)21/h1-4,11,18H,5-8,16-17H2,(H,20,21)/b13-12+
InChIKeyHOCLJZDHDLWWJL-OUKQBFOZSA-N
MW326.78 g/mol
LogP1.00
Rot. Bonds5

About (E)-3-amino-3-[1-(4-chlorophenyl)piperidin-4-yl]oxy-2-hydrazinylprop-2-enoic acid

(E)-3-amino-3-[1-(4-chlorophenyl)piperidin-4-yl]oxy-2-hydrazinylprop-2-enoic acid (PubChem CID 155746214) has the molecular formula C14H19ClN4O3 and a molecular weight of 326.78 g/mol. Its IUPAC name is (E)-3-amino-3-[1-(4-chlorophenyl)piperidin-4-yl]oxy-2-hydrazinylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-amino-3-[1-(4-chlorophenyl)piperidin-4-yl]oxy-2-hydrazinylprop-2-enoic acid
PubChem CID155746214
Molecular FormulaC14H19ClN4O3
Molecular Weight326.78 g/mol
Exact Mass326.11
IUPAC Name(E)-3-amino-3-[1-(4-chlorophenyl)piperidin-4-yl]oxy-2-hydrazinylprop-2-enoic acid
SMILESNN/C(C(=O)O)=C(\N)OC1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H19ClN4O3/c15-9-1-3-10(4-2-9)19-7-5-11(6-8-19)22-13(16)12(18-17)14(20)21/h1-4,11,18H,5-8,16-17H2,(H,20,21)/b13-12+
InChIKeyHOCLJZDHDLWWJL-OUKQBFOZSA-N
XLogP1.00
TPSA113.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 (E)-3-amino-3-[1-(4-chlorophenyl)piperidin-4-yl]oxy-2-hydrazinylprop-2-enoic acid?
The IUPAC name of (E)-3-amino-3-[1-(4-chlorophenyl)piperidin-4-yl]oxy-2-hydrazinylprop-2-enoic acid (CID 155746214) is (E)-3-amino-3-[1-(4-chlorophenyl)piperidin-4-yl]oxy-2-hydrazinylprop-2-enoic acid.
What is the SMILES notation for (E)-3-amino-3-[1-(4-chlorophenyl)piperidin-4-yl]oxy-2-hydrazinylprop-2-enoic acid?
The canonical SMILES for (E)-3-amino-3-[1-(4-chlorophenyl)piperidin-4-yl]oxy-2-hydrazinylprop-2-enoic acid is NN/C(C(=O)O)=C(\N)OC1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of (E)-3-amino-3-[1-(4-chlorophenyl)piperidin-4-yl]oxy-2-hydrazinylprop-2-enoic acid?
The InChIKey is HOCLJZDHDLWWJL-OUKQBFOZSA-N. The full InChI is InChI=1S/C14H19ClN4O3/c15-9-1-3-10(4-2-9)19-7-5-11(6-8-19)22-13(16)12(18-17)14(20)21/h1-4,11,18H,5-8,16-17H2,(H,20,21)/b13-12+.
What are the key properties of (E)-3-amino-3-[1-(4-chlorophenyl)piperidin-4-yl]oxy-2-hydrazinylprop-2-enoic acid?
(E)-3-amino-3-[1-(4-chlorophenyl)piperidin-4-yl]oxy-2-hydrazinylprop-2-enoic acid has a molecular weight of 326.78 g/mol, XLogP of 1.00, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-3-[1-(4-chlorophenyl)piperidin-4-yl]oxy-2-hydrazinylprop-2-enoic acid is sourced from PubChem (CID 155746214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).