1-[2-[(E)-(3-phenoxyphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid

C21H24N2O4 — CID 155569225

IUPAC1-[2-[(E)-(3-phenoxyphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(CCO/N=C/c2cccc(Oc3ccccc3)c2)C1
InChIInChI=1S/C21H24N2O4/c24-21(25)18-7-5-11-23(16-18)12-13-26-22-15-17-6-4-10-20(14-17)27-19-8-2-1-3-9-19/h1-4,6,8-10,14-15,18H,5,7,11-13,16H2,(H,24,25)/b22-15+
InChIKeyKVUXJASXQYJJHW-PXLXIMEGSA-N
MW368.43 g/mol
LogP3.63
Rot. Bonds8

About 1-[2-[(E)-(3-phenoxyphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid

1-[2-[(E)-(3-phenoxyphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid (PubChem CID 155569225) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 1-[2-[(E)-(3-phenoxyphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(E)-(3-phenoxyphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid
PubChem CID155569225
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name1-[2-[(E)-(3-phenoxyphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(CCO/N=C/c2cccc(Oc3ccccc3)c2)C1
InChIInChI=1S/C21H24N2O4/c24-21(25)18-7-5-11-23(16-18)12-13-26-22-15-17-6-4-10-20(14-17)27-19-8-2-1-3-9-19/h1-4,6,8-10,14-15,18H,5,7,11-13,16H2,(H,24,25)/b22-15+
InChIKeyKVUXJASXQYJJHW-PXLXIMEGSA-N
XLogP3.63
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_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 1-[2-[(E)-(3-phenoxyphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(E)-(3-phenoxyphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid (CID 155569225) is 1-[2-[(E)-(3-phenoxyphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(E)-(3-phenoxyphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(E)-(3-phenoxyphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(CCO/N=C/c2cccc(Oc3ccccc3)c2)C1.
What is the InChIKey of 1-[2-[(E)-(3-phenoxyphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid?
The InChIKey is KVUXJASXQYJJHW-PXLXIMEGSA-N. The full InChI is InChI=1S/C21H24N2O4/c24-21(25)18-7-5-11-23(16-18)12-13-26-22-15-17-6-4-10-20(14-17)27-19-8-2-1-3-9-19/h1-4,6,8-10,14-15,18H,5,7,11-13,16H2,(H,24,25)/b22-15+.
What are the key properties of 1-[2-[(E)-(3-phenoxyphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid?
1-[2-[(E)-(3-phenoxyphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid has a molecular weight of 368.43 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-(3-phenoxyphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 155569225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).