ethyl 1-[2-(2-bromo-4,6-dimethylphenoxy)ethyl]piperidine-4-carboxylate;hydrochloride

C18H27BrClNO3 — CID 6459976

IUPACethyl 1-[2-(2-bromo-4,6-dimethylphenoxy)ethyl]piperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCN(CCOc2c(C)cc(C)cc2Br)CC1.Cl
InChIInChI=1S/C18H26BrNO3.ClH/c1-4-22-18(21)15-5-7-20(8-6-15)9-10-23-17-14(3)11-13(2)12-16(17)19;/h11-12,15H,4-10H2,1-3H3;1H
InChIKeyLZWAFGNXLHZBJO-UHFFFAOYSA-N
MW420.78 g/mol
LogP4.14
Rot. Bonds6

About ethyl 1-[2-(2-bromo-4,6-dimethylphenoxy)ethyl]piperidine-4-carboxylate;hydrochloride

ethyl 1-[2-(2-bromo-4,6-dimethylphenoxy)ethyl]piperidine-4-carboxylate;hydrochloride (PubChem CID 6459976) has the molecular formula C18H27BrClNO3 and a molecular weight of 420.78 g/mol. Its IUPAC name is ethyl 1-[2-(2-bromo-4,6-dimethylphenoxy)ethyl]piperidine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-[2-(2-bromo-4,6-dimethylphenoxy)ethyl]piperidine-4-carboxylate;hydrochloride
PubChem CID6459976
Molecular FormulaC18H27BrClNO3
Molecular Weight420.78 g/mol
Exact Mass419.09
IUPAC Nameethyl 1-[2-(2-bromo-4,6-dimethylphenoxy)ethyl]piperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCN(CCOc2c(C)cc(C)cc2Br)CC1.Cl
InChIInChI=1S/C18H26BrNO3.ClH/c1-4-22-18(21)15-5-7-20(8-6-15)9-10-23-17-14(3)11-13(2)12-16(17)19;/h11-12,15H,4-10H2,1-3H3;1H
InChIKeyLZWAFGNXLHZBJO-UHFFFAOYSA-N
XLogP4.14
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.78
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[2-(2-bromo-4,6-dimethylphenoxy)ethoxy]ethyl]-4-methylpiperidine
CID 2269669
ethyl 1-[2-(4-chloro-2-methylphenoxy)ethyl]piperidine-4-carboxylate
CID 6458009
ethyl 1-[2-(4-chlorophenoxy)ethyl]piperidine-4-carboxylate
CID 27186861
ethyl 1-[2-(2-propoxyphenoxy)ethyl]piperidine-4-carboxylate
CID 6457402
ethyl 1-[4-(2-bromophenoxy)butyl]piperidine-4-carboxylate
CID 6460985
ethyl 1-(2-aminoethyl)piperidine-4-carboxylate;dihydrochloride
CID 46172885
4-[2-(2-bromo-4,6-dimethylphenoxy)ethyl]-2,6-dimethylmorpholine
CID 2935813
ethyl 1-[4-(2-chloro-4-methylphenoxy)butyl]piperidine-4-carboxylate
CID 6460755
1-[2-(4-ethoxycarbonylpiperidin-1-yl)ethyl]piperidine-4-carboxylic acid
CID 172515768
ethyl 1-ethylpiperidine-4-carboxylate
CID 11106043
ethyl 1-methylpiperidine-4-carboxylate;hydrochloride
CID 52991957
ethyl 1-heptylpiperidine-4-carboxylate
CID 11777142

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2-bromo-4,6-dimethylphenoxy)ethyl]piperidine-4-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-[2-(2-bromo-4,6-dimethylphenoxy)ethyl]piperidine-4-carboxylate;hydrochloride (CID 6459976) is ethyl 1-[2-(2-bromo-4,6-dimethylphenoxy)ethyl]piperidine-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-[2-(2-bromo-4,6-dimethylphenoxy)ethyl]piperidine-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-[2-(2-bromo-4,6-dimethylphenoxy)ethyl]piperidine-4-carboxylate;hydrochloride is CCOC(=O)C1CCN(CCOc2c(C)cc(C)cc2Br)CC1.Cl.
What is the InChIKey of ethyl 1-[2-(2-bromo-4,6-dimethylphenoxy)ethyl]piperidine-4-carboxylate;hydrochloride?
The InChIKey is LZWAFGNXLHZBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrNO3.ClH/c1-4-22-18(21)15-5-7-20(8-6-15)9-10-23-17-14(3)11-13(2)12-16(17)19;/h11-12,15H,4-10H2,1-3H3;1H.
What are the key properties of ethyl 1-[2-(2-bromo-4,6-dimethylphenoxy)ethyl]piperidine-4-carboxylate;hydrochloride?
ethyl 1-[2-(2-bromo-4,6-dimethylphenoxy)ethyl]piperidine-4-carboxylate;hydrochloride has a molecular weight of 420.78 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2-bromo-4,6-dimethylphenoxy)ethyl]piperidine-4-carboxylate;hydrochloride is sourced from PubChem (CID 6459976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).