1-[2-(4-bromophenoxy)ethyl]-N'-hydroxypiperidine-3-carboximidamide

C14H20BrN3O2 — CID 77041786

IUPAC1-[2-(4-bromophenoxy)ethyl]-N'-hydroxypiperidine-3-carboximidamide
SMILESNC(=NO)C1CCCN(CCOc2ccc(Br)cc2)C1
InChIInChI=1S/C14H20BrN3O2/c15-12-3-5-13(6-4-12)20-9-8-18-7-1-2-11(10-18)14(16)17-19/h3-6,11,19H,1-2,7-10H2,(H2,16,17)
InChIKeyLQOMGSNRFQXDOG-UHFFFAOYSA-N
MW342.24 g/mol
LogP2.29
Rot. Bonds5

About 1-[2-(4-bromophenoxy)ethyl]-N'-hydroxypiperidine-3-carboximidamide

1-[2-(4-bromophenoxy)ethyl]-N'-hydroxypiperidine-3-carboximidamide (PubChem CID 77041786) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is 1-[2-(4-bromophenoxy)ethyl]-N'-hydroxypiperidine-3-carboximidamide.

Molecular Properties

Compound Name1-[2-(4-bromophenoxy)ethyl]-N'-hydroxypiperidine-3-carboximidamide
PubChem CID77041786
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Name1-[2-(4-bromophenoxy)ethyl]-N'-hydroxypiperidine-3-carboximidamide
SMILESNC(=NO)C1CCCN(CCOc2ccc(Br)cc2)C1
InChIInChI=1S/C14H20BrN3O2/c15-12-3-5-13(6-4-12)20-9-8-18-7-1-2-11(10-18)14(16)17-19/h3-6,11,19H,1-2,7-10H2,(H2,16,17)
InChIKeyLQOMGSNRFQXDOG-UHFFFAOYSA-N
XLogP2.29
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_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-(4-bromophenoxy)ethyl]-N'-hydroxypiperidine-3-carboximidamide?
The IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-N'-hydroxypiperidine-3-carboximidamide (CID 77041786) is 1-[2-(4-bromophenoxy)ethyl]-N'-hydroxypiperidine-3-carboximidamide.
What is the SMILES notation for 1-[2-(4-bromophenoxy)ethyl]-N'-hydroxypiperidine-3-carboximidamide?
The canonical SMILES for 1-[2-(4-bromophenoxy)ethyl]-N'-hydroxypiperidine-3-carboximidamide is NC(=NO)C1CCCN(CCOc2ccc(Br)cc2)C1.
What is the InChIKey of 1-[2-(4-bromophenoxy)ethyl]-N'-hydroxypiperidine-3-carboximidamide?
The InChIKey is LQOMGSNRFQXDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c15-12-3-5-13(6-4-12)20-9-8-18-7-1-2-11(10-18)14(16)17-19/h3-6,11,19H,1-2,7-10H2,(H2,16,17).
What are the key properties of 1-[2-(4-bromophenoxy)ethyl]-N'-hydroxypiperidine-3-carboximidamide?
1-[2-(4-bromophenoxy)ethyl]-N'-hydroxypiperidine-3-carboximidamide has a molecular weight of 342.24 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenoxy)ethyl]-N'-hydroxypiperidine-3-carboximidamide is sourced from PubChem (CID 77041786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).