1-[2-[(E)-phenanthren-9-ylmethylideneamino]oxyethyl]piperidine-3-carboxylic acid

C23H24N2O3 — CID 155524811

IUPAC1-[2-[(E)-phenanthren-9-ylmethylideneamino]oxyethyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(CCO/N=C/c2cc3ccccc3c3ccccc23)C1
InChIInChI=1S/C23H24N2O3/c26-23(27)18-7-5-11-25(16-18)12-13-28-24-15-19-14-17-6-1-2-8-20(17)22-10-4-3-9-21(19)22/h1-4,6,8-10,14-15,18H,5,7,11-13,16H2,(H,26,27)/b24-15+
InChIKeyAEZYYBLWAOMYQF-BUVRLJJBSA-N
MW376.46 g/mol
LogP4.14
Rot. Bonds6

About 1-[2-[(E)-phenanthren-9-ylmethylideneamino]oxyethyl]piperidine-3-carboxylic acid

1-[2-[(E)-phenanthren-9-ylmethylideneamino]oxyethyl]piperidine-3-carboxylic acid (PubChem CID 155524811) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-[2-[(E)-phenanthren-9-ylmethylideneamino]oxyethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(E)-phenanthren-9-ylmethylideneamino]oxyethyl]piperidine-3-carboxylic acid
PubChem CID155524811
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name1-[2-[(E)-phenanthren-9-ylmethylideneamino]oxyethyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(CCO/N=C/c2cc3ccccc3c3ccccc23)C1
InChIInChI=1S/C23H24N2O3/c26-23(27)18-7-5-11-25(16-18)12-13-28-24-15-19-14-17-6-1-2-8-20(17)22-10-4-3-9-21(19)22/h1-4,6,8-10,14-15,18H,5,7,11-13,16H2,(H,26,27)/b24-15+
InChIKeyAEZYYBLWAOMYQF-BUVRLJJBSA-N
XLogP4.14
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-[2-[(Z)-(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid;hydrochloride
CID 131719890
1-[2-[(E)-quinolin-4-ylmethylideneamino]oxyethyl]piperidine-3-carboxylic acid
CID 155531905
1-[2-[[2-(2,4-difluorophenyl)phenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid
CID 176732313
1-[2-[(E)-[2-(2-chlorophenyl)-5-fluorophenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid
CID 155565726
1-[2-[(E)-(4-methoxyphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid
CID 155543637
1-[2-[[2-(1-methylimidazol-2-yl)phenyl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid
CID 173282678
1-[2-[(E)-[2-(3-phenylphenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid
CID 155560134
1-[2-[(E)-[2-(2,4-difluorophenyl)phenyl]methylideneamino]oxyethyl]pyrrolidine-3-carboxylic acid
CID 155533166
1-[2-[[(2-chlorophenyl)-phenylmethylidene]amino]oxyethyl]piperidine-3-carboxylic acid
CID 54307891
ethyl (3R)-1-[2-[(Z)-(2-methylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylate
CID 131719893
(3R)-1-[2-(2-carbazol-9-ylethoxy)ethyl]piperidine-3-carboxylic acid
CID 11079073
(3R)-1-[2-(2,2-diphenylethenoxy)ethyl]piperidine-3-carboxylic acid
CID 10620277

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(E)-phenanthren-9-ylmethylideneamino]oxyethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(E)-phenanthren-9-ylmethylideneamino]oxyethyl]piperidine-3-carboxylic acid (CID 155524811) is 1-[2-[(E)-phenanthren-9-ylmethylideneamino]oxyethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(E)-phenanthren-9-ylmethylideneamino]oxyethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(E)-phenanthren-9-ylmethylideneamino]oxyethyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(CCO/N=C/c2cc3ccccc3c3ccccc23)C1.
What is the InChIKey of 1-[2-[(E)-phenanthren-9-ylmethylideneamino]oxyethyl]piperidine-3-carboxylic acid?
The InChIKey is AEZYYBLWAOMYQF-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H24N2O3/c26-23(27)18-7-5-11-25(16-18)12-13-28-24-15-19-14-17-6-1-2-8-20(17)22-10-4-3-9-21(19)22/h1-4,6,8-10,14-15,18H,5,7,11-13,16H2,(H,26,27)/b24-15+.
What are the key properties of 1-[2-[(E)-phenanthren-9-ylmethylideneamino]oxyethyl]piperidine-3-carboxylic acid?
1-[2-[(E)-phenanthren-9-ylmethylideneamino]oxyethyl]piperidine-3-carboxylic acid has a molecular weight of 376.46 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-phenanthren-9-ylmethylideneamino]oxyethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 155524811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).