(3S)-3-methyl-1-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidine

C20H33NO2 — CID 2181514

IUPAC(3S)-3-methyl-1-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidine
SMILESCc1cc(OCCOCCN2CCC[C@H](C)C2)cc(C(C)C)c1
InChIInChI=1S/C20H33NO2/c1-16(2)19-12-18(4)13-20(14-19)23-11-10-22-9-8-21-7-5-6-17(3)15-21/h12-14,16-17H,5-11,15H2,1-4H3/t17-/m0/s1
InChIKeyVAIUUVUTDWTVGW-KRWDZBQOSA-N
MW319.49 g/mol
LogP4.25
Rot. Bonds8

About (3S)-3-methyl-1-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidine

(3S)-3-methyl-1-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidine (PubChem CID 2181514) has the molecular formula C20H33NO2 and a molecular weight of 319.49 g/mol. Its IUPAC name is (3S)-3-methyl-1-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidine.

Molecular Properties

Compound Name(3S)-3-methyl-1-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidine
PubChem CID2181514
Molecular FormulaC20H33NO2
Molecular Weight319.49 g/mol
Exact Mass319.25
IUPAC Name(3S)-3-methyl-1-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidine
SMILESCc1cc(OCCOCCN2CCC[C@H](C)C2)cc(C(C)C)c1
InChIInChI=1S/C20H33NO2/c1-16(2)19-12-18(4)13-20(14-19)23-11-10-22-9-8-21-7-5-6-17(3)15-21/h12-14,16-17H,5-11,15H2,1-4H3/t17-/m0/s1
InChIKeyVAIUUVUTDWTVGW-KRWDZBQOSA-N
XLogP4.25
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.49
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidine;oxalic acid
CID 2922247
1-[2-(3-methyl-5-propan-2-ylphenoxy)ethyl]piperidine
CID 803139
1-[2-[2-(3,5-dimethylphenoxy)ethoxy]ethyl]-4-methylpiperidine
CID 2270730
4-[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]ethoxy]benzaldehyde
CID 7379881
(2S,6R)-2,6-dimethyl-4-[4-(3-methyl-5-propan-2-ylphenoxy)butyl]morpholine
CID 2181705
(3R)-3-methyl-1-[3-(4-methylphenoxy)propyl]piperidine
CID 2181992
1-[3-[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]ethoxy]phenyl]ethanone
CID 7394006
1-[2-(2-methoxyethoxy)ethyl]-3-methylpiperidine
CID 77147850
(3R)-3-methyl-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidine
CID 2297150
4-methyl-1-[2-[2-(4-propan-2-ylphenoxy)ethoxy]ethyl]piperidine
CID 2270733
1-[2-[2-(2-methoxyphenoxy)ethoxy]ethyl]-3-methylpiperidine
CID 2934115
1-[2-[3,5-di(propan-2-yl)phenoxy]ethyl]piperidine
CID 90706793

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidine?
The IUPAC name of (3S)-3-methyl-1-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidine (CID 2181514) is (3S)-3-methyl-1-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidine.
What is the SMILES notation for (3S)-3-methyl-1-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidine?
The canonical SMILES for (3S)-3-methyl-1-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidine is Cc1cc(OCCOCCN2CCC[C@H](C)C2)cc(C(C)C)c1.
What is the InChIKey of (3S)-3-methyl-1-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidine?
The InChIKey is VAIUUVUTDWTVGW-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H33NO2/c1-16(2)19-12-18(4)13-20(14-19)23-11-10-22-9-8-21-7-5-6-17(3)15-21/h12-14,16-17H,5-11,15H2,1-4H3/t17-/m0/s1.
What are the key properties of (3S)-3-methyl-1-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidine?
(3S)-3-methyl-1-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidine has a molecular weight of 319.49 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]piperidine is sourced from PubChem (CID 2181514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).