4-[2-(3-bromo-2-methylphenoxy)ethyl]-1-(2,2-diethoxyethyl)piperidine

C20H32BrNO3 — CID 170312931

IUPAC4-[2-(3-bromo-2-methylphenoxy)ethyl]-1-(2,2-diethoxyethyl)piperidine
SMILESCCOC(CN1CCC(CCOc2cccc(Br)c2C)CC1)OCC
InChIInChI=1S/C20H32BrNO3/c1-4-23-20(24-5-2)15-22-12-9-17(10-13-22)11-14-25-19-8-6-7-18(21)16(19)3/h6-8,17,20H,4-5,9-15H2,1-3H3
InChIKeyQHMLIOUDNNTYLB-UHFFFAOYSA-N
MW414.38 g/mol
LogP4.64
Rot. Bonds10

About 4-[2-(3-bromo-2-methylphenoxy)ethyl]-1-(2,2-diethoxyethyl)piperidine

4-[2-(3-bromo-2-methylphenoxy)ethyl]-1-(2,2-diethoxyethyl)piperidine (PubChem CID 170312931) has the molecular formula C20H32BrNO3 and a molecular weight of 414.38 g/mol. Its IUPAC name is 4-[2-(3-bromo-2-methylphenoxy)ethyl]-1-(2,2-diethoxyethyl)piperidine.

Molecular Properties

Compound Name4-[2-(3-bromo-2-methylphenoxy)ethyl]-1-(2,2-diethoxyethyl)piperidine
PubChem CID170312931
Molecular FormulaC20H32BrNO3
Molecular Weight414.38 g/mol
Exact Mass413.16
IUPAC Name4-[2-(3-bromo-2-methylphenoxy)ethyl]-1-(2,2-diethoxyethyl)piperidine
SMILESCCOC(CN1CCC(CCOc2cccc(Br)c2C)CC1)OCC
InChIInChI=1S/C20H32BrNO3/c1-4-23-20(24-5-2)15-22-12-9-17(10-13-22)11-14-25-19-8-6-7-18(21)16(19)3/h6-8,17,20H,4-5,9-15H2,1-3H3
InChIKeyQHMLIOUDNNTYLB-UHFFFAOYSA-N
XLogP4.64
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromo-2-methylphenoxy)ethyl]-1-(2,2-diethoxyethyl)piperidine?
The IUPAC name of 4-[2-(3-bromo-2-methylphenoxy)ethyl]-1-(2,2-diethoxyethyl)piperidine (CID 170312931) is 4-[2-(3-bromo-2-methylphenoxy)ethyl]-1-(2,2-diethoxyethyl)piperidine.
What is the SMILES notation for 4-[2-(3-bromo-2-methylphenoxy)ethyl]-1-(2,2-diethoxyethyl)piperidine?
The canonical SMILES for 4-[2-(3-bromo-2-methylphenoxy)ethyl]-1-(2,2-diethoxyethyl)piperidine is CCOC(CN1CCC(CCOc2cccc(Br)c2C)CC1)OCC.
What is the InChIKey of 4-[2-(3-bromo-2-methylphenoxy)ethyl]-1-(2,2-diethoxyethyl)piperidine?
The InChIKey is QHMLIOUDNNTYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32BrNO3/c1-4-23-20(24-5-2)15-22-12-9-17(10-13-22)11-14-25-19-8-6-7-18(21)16(19)3/h6-8,17,20H,4-5,9-15H2,1-3H3.
What are the key properties of 4-[2-(3-bromo-2-methylphenoxy)ethyl]-1-(2,2-diethoxyethyl)piperidine?
4-[2-(3-bromo-2-methylphenoxy)ethyl]-1-(2,2-diethoxyethyl)piperidine has a molecular weight of 414.38 g/mol, XLogP of 4.64, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromo-2-methylphenoxy)ethyl]-1-(2,2-diethoxyethyl)piperidine is sourced from PubChem (CID 170312931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).