1-[2-[(E)-(6-bromo-3-pyridinyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid

C14H18BrN3O3 — CID 155536916

IUPAC1-[2-[(E)-(6-bromo-3-pyridinyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(CCO/N=C/c2ccc(Br)nc2)C1
InChIInChI=1S/C14H18BrN3O3/c15-13-4-3-11(8-16-13)9-17-21-7-6-18-5-1-2-12(10-18)14(19)20/h3-4,8-9,12H,1-2,5-7,10H2,(H,19,20)/b17-9+
InChIKeyQMZDVNSDAYIQNX-RQZCQDPDSA-N
MW356.22 g/mol
LogP1.99
Rot. Bonds6

About 1-[2-[(E)-(6-bromo-3-pyridinyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid

1-[2-[(E)-(6-bromo-3-pyridinyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid (PubChem CID 155536916) has the molecular formula C14H18BrN3O3 and a molecular weight of 356.22 g/mol. Its IUPAC name is 1-[2-[(E)-(6-bromo-3-pyridinyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(E)-(6-bromo-3-pyridinyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid
PubChem CID155536916
Molecular FormulaC14H18BrN3O3
Molecular Weight356.22 g/mol
Exact Mass355.05
IUPAC Name1-[2-[(E)-(6-bromo-3-pyridinyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(CCO/N=C/c2ccc(Br)nc2)C1
InChIInChI=1S/C14H18BrN3O3/c15-13-4-3-11(8-16-13)9-17-21-7-6-18-5-1-2-12(10-18)14(19)20/h3-4,8-9,12H,1-2,5-7,10H2,(H,19,20)/b17-9+
InChIKeyQMZDVNSDAYIQNX-RQZCQDPDSA-N
XLogP1.99
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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)-(6-bromo-3-pyridinyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(E)-(6-bromo-3-pyridinyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid (CID 155536916) is 1-[2-[(E)-(6-bromo-3-pyridinyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(E)-(6-bromo-3-pyridinyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(E)-(6-bromo-3-pyridinyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(CCO/N=C/c2ccc(Br)nc2)C1.
What is the InChIKey of 1-[2-[(E)-(6-bromo-3-pyridinyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid?
The InChIKey is QMZDVNSDAYIQNX-RQZCQDPDSA-N. The full InChI is InChI=1S/C14H18BrN3O3/c15-13-4-3-11(8-16-13)9-17-21-7-6-18-5-1-2-12(10-18)14(19)20/h3-4,8-9,12H,1-2,5-7,10H2,(H,19,20)/b17-9+.
What are the key properties of 1-[2-[(E)-(6-bromo-3-pyridinyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid?
1-[2-[(E)-(6-bromo-3-pyridinyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid has a molecular weight of 356.22 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-(6-bromo-3-pyridinyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 155536916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).