1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-3-methylpiperidine;oxalic acid

C18H25BrClNO6 — CID 2935988

IUPAC1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-3-methylpiperidine;oxalic acid
SMILESCC1CCCN(CCOCCOc2ccc(Cl)cc2Br)C1.O=C(O)C(=O)O
InChIInChI=1S/C16H23BrClNO2.C2H2O4/c1-13-3-2-6-19(12-13)7-8-20-9-10-21-16-5-4-14(18)11-15(16)17;3-1(4)2(5)6/h4-5,11,13H,2-3,6-10,12H2,1H3;(H,3,4)(H,5,6)
InChIKeyDDCWMJQGVKBJRX-UHFFFAOYSA-N
MW466.76 g/mol
LogP3.39
Rot. Bonds7

About 1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-3-methylpiperidine;oxalic acid

1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-3-methylpiperidine;oxalic acid (PubChem CID 2935988) has the molecular formula C18H25BrClNO6 and a molecular weight of 466.76 g/mol. Its IUPAC name is 1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-3-methylpiperidine;oxalic acid.

Molecular Properties

Compound Name1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-3-methylpiperidine;oxalic acid
PubChem CID2935988
Molecular FormulaC18H25BrClNO6
Molecular Weight466.76 g/mol
Exact Mass465.06
IUPAC Name1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-3-methylpiperidine;oxalic acid
SMILESCC1CCCN(CCOCCOc2ccc(Cl)cc2Br)C1.O=C(O)C(=O)O
InChIInChI=1S/C16H23BrClNO2.C2H2O4/c1-13-3-2-6-19(12-13)7-8-20-9-10-21-16-5-4-14(18)11-15(16)17;3-1(4)2(5)6/h4-5,11,13H,2-3,6-10,12H2,1H3;(H,3,4)(H,5,6)
InChIKeyDDCWMJQGVKBJRX-UHFFFAOYSA-N
XLogP3.39
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.76
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methylpiperidine;oxalic acid
CID 2935375
1-[2-[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]ethoxy]phenyl]ethanone
CID 7394124
(3S)-1-[2-[2-(2-fluorophenoxy)ethoxy]ethyl]-3-methylpiperidine
CID 2182375
1-(5-chloro-2-ethoxyphenyl)-3-(3-methylpiperidin-1-yl)propan-1-one
CID 82051122
1-(2,5-dichlorophenyl)-3-(3-methylpiperidin-1-yl)propan-1-one
CID 82050124
1-[2-[2-(2-methoxyphenoxy)ethoxy]ethyl]-3-methylpiperidine
CID 2934115
1-[2-(2-bromo-4-chlorophenoxy)ethyl]piperidine
CID 803399
2-[1-[2-(2-bromo-4-chlorophenoxy)ethyl]azetidin-3-yl]propanoic acid
CID 116683883
1-[2-(2,4-dichlorophenoxy)ethyl]piperidine-3-carboxylic acid
CID 43440816
1-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid
CID 44828222
2-(2,4-dichlorophenoxy)-N-[2-(3-methylpiperidin-1-yl)ethyl]acetamide
CID 54774623
1-[2-(2-bromo-4-chlorophenoxy)ethyl]pyrrolidin-3-amine;hydrochloride
CID 119917465

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-3-methylpiperidine;oxalic acid?
The IUPAC name of 1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-3-methylpiperidine;oxalic acid (CID 2935988) is 1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-3-methylpiperidine;oxalic acid.
What is the SMILES notation for 1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-3-methylpiperidine;oxalic acid?
The canonical SMILES for 1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-3-methylpiperidine;oxalic acid is CC1CCCN(CCOCCOc2ccc(Cl)cc2Br)C1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-3-methylpiperidine;oxalic acid?
The InChIKey is DDCWMJQGVKBJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrClNO2.C2H2O4/c1-13-3-2-6-19(12-13)7-8-20-9-10-21-16-5-4-14(18)11-15(16)17;3-1(4)2(5)6/h4-5,11,13H,2-3,6-10,12H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-3-methylpiperidine;oxalic acid?
1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-3-methylpiperidine;oxalic acid has a molecular weight of 466.76 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-3-methylpiperidine;oxalic acid is sourced from PubChem (CID 2935988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).