1-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid

C19H28ClNO6 — CID 44828222

IUPAC1-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid
SMILESCc1ccc(Cl)c(OCCOCCN2CCC(C)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C17H26ClNO2.C2H2O4/c1-14-5-7-19(8-6-14)9-10-20-11-12-21-17-13-15(2)3-4-16(17)18;3-1(4)2(5)6/h3-4,13-14H,5-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyWNQNJEPQEQAHFT-UHFFFAOYSA-N
MW401.89 g/mol
LogP2.93
Rot. Bonds7

About 1-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid

1-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid (PubChem CID 44828222) has the molecular formula C19H28ClNO6 and a molecular weight of 401.89 g/mol. Its IUPAC name is 1-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid.

Molecular Properties

Compound Name1-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid
PubChem CID44828222
Molecular FormulaC19H28ClNO6
Molecular Weight401.89 g/mol
Exact Mass401.16
IUPAC Name1-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid
SMILESCc1ccc(Cl)c(OCCOCCN2CCC(C)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C17H26ClNO2.C2H2O4/c1-14-5-7-19(8-6-14)9-10-20-11-12-21-17-13-15(2)3-4-16(17)18;3-1(4)2(5)6/h3-4,13-14H,5-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyWNQNJEPQEQAHFT-UHFFFAOYSA-N
XLogP2.93
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 52.93
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

4-methyl-1-[2-[2-(2,4,6-trimethylphenoxy)ethoxy]ethyl]piperidine;oxalic acid
CID 16616242
1-[2-[2-(2-chloro-6-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid
CID 2888311
1-[2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid
CID 2924003
1-[2-(2,5-dichlorophenoxy)ethyl]-4-methylpiperidine
CID 2364331
1-[4-(2,5-dimethylphenoxy)butyl]-4-methylpiperidine
CID 40804379
(3R)-1-[3-(2-chloro-5-methylphenoxy)propyl]-3-methylpiperidine
CID 2181266
1-[2-[2-(2-butan-2-ylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid
CID 2923591
1-[2-[2-(2-chloro-4-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine
CID 44828232
1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid
CID 16614115
1-[2-[2-(3,5-dimethylphenoxy)ethoxy]ethyl]-4-methylpiperidine
CID 2270730
1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-3-methylpiperidine;oxalic acid
CID 2935988
2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethanol
CID 61075702

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid?
The IUPAC name of 1-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid (CID 44828222) is 1-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid.
What is the SMILES notation for 1-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid?
The canonical SMILES for 1-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid is Cc1ccc(Cl)c(OCCOCCN2CCC(C)CC2)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid?
The InChIKey is WNQNJEPQEQAHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO2.C2H2O4/c1-14-5-7-19(8-6-14)9-10-20-11-12-21-17-13-15(2)3-4-16(17)18;3-1(4)2(5)6/h3-4,13-14H,5-12H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid?
1-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid has a molecular weight of 401.89 g/mol, XLogP of 2.93, 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-chloro-5-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid is sourced from PubChem (CID 44828222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).