1-[2-(2-butan-2-ylphenoxy)ethyl]-4-methylpiperidine;oxalic acid

C20H31NO5 — CID 2922789

IUPAC1-[2-(2-butan-2-ylphenoxy)ethyl]-4-methylpiperidine;oxalic acid
SMILESCCC(C)c1ccccc1OCCN1CCC(C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C18H29NO.C2H2O4/c1-4-16(3)17-7-5-6-8-18(17)20-14-13-19-11-9-15(2)10-12-19;3-1(4)2(5)6/h5-8,15-16H,4,9-14H2,1-3H3;(H,3,4)(H,5,6)
InChIKeySSCVBLZZJKSPAI-UHFFFAOYSA-N
MW365.47 g/mol
LogP3.47
Rot. Bonds6

About 1-[2-(2-butan-2-ylphenoxy)ethyl]-4-methylpiperidine;oxalic acid

1-[2-(2-butan-2-ylphenoxy)ethyl]-4-methylpiperidine;oxalic acid (PubChem CID 2922789) has the molecular formula C20H31NO5 and a molecular weight of 365.47 g/mol. Its IUPAC name is 1-[2-(2-butan-2-ylphenoxy)ethyl]-4-methylpiperidine;oxalic acid.

Molecular Properties

Compound Name1-[2-(2-butan-2-ylphenoxy)ethyl]-4-methylpiperidine;oxalic acid
PubChem CID2922789
Molecular FormulaC20H31NO5
Molecular Weight365.47 g/mol
Exact Mass365.22
IUPAC Name1-[2-(2-butan-2-ylphenoxy)ethyl]-4-methylpiperidine;oxalic acid
SMILESCCC(C)c1ccccc1OCCN1CCC(C)CC1.O=C(O)C(=O)O
InChIInChI=1S/C18H29NO.C2H2O4/c1-4-16(3)17-7-5-6-8-18(17)20-14-13-19-11-9-15(2)10-12-19;3-1(4)2(5)6/h5-8,15-16H,4,9-14H2,1-3H3;(H,3,4)(H,5,6)
InChIKeySSCVBLZZJKSPAI-UHFFFAOYSA-N
XLogP3.47
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-(2-butan-2-ylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid
CID 2923591
1-[4-(2-butan-2-ylphenoxy)butyl]-4-methylpiperidine
CID 2924362
(3R)-1-[2-[2-[(2R)-butan-2-yl]phenoxy]ethyl]-3-methylpiperidine
CID 6544925
1-[2-(2-butan-2-ylphenoxy)ethyl]piperazine
CID 2943811
2-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid
CID 63622429
4-methyl-1-[2-[2-(2-propan-2-ylphenoxy)ethoxy]ethyl]piperidine
CID 40573611
2-(2-butan-2-ylphenoxy)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 154743326
4-[2-[2-(2-butan-2-ylphenoxy)ethoxy]ethyl]morpholine
CID 2923927
3-methyl-1-[2-(2-propan-2-yloxyphenoxy)ethyl]piperidine;oxalic acid
CID 2934743
1-[(3S)-3-aminopiperidin-1-yl]-2-[2-[(2S)-butan-2-yl]phenoxy]ethanone
CID 124628217
4-[3-(2-butan-2-ylphenoxy)propyl]-2,6-dimethylmorpholine
CID 2935581
(2S,6S)-4-[3-[2-[(2R)-butan-2-yl]phenoxy]propyl]-2,6-dimethylmorpholine
CID 6359907

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-butan-2-ylphenoxy)ethyl]-4-methylpiperidine;oxalic acid?
The IUPAC name of 1-[2-(2-butan-2-ylphenoxy)ethyl]-4-methylpiperidine;oxalic acid (CID 2922789) is 1-[2-(2-butan-2-ylphenoxy)ethyl]-4-methylpiperidine;oxalic acid.
What is the SMILES notation for 1-[2-(2-butan-2-ylphenoxy)ethyl]-4-methylpiperidine;oxalic acid?
The canonical SMILES for 1-[2-(2-butan-2-ylphenoxy)ethyl]-4-methylpiperidine;oxalic acid is CCC(C)c1ccccc1OCCN1CCC(C)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-(2-butan-2-ylphenoxy)ethyl]-4-methylpiperidine;oxalic acid?
The InChIKey is SSCVBLZZJKSPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO.C2H2O4/c1-4-16(3)17-7-5-6-8-18(17)20-14-13-19-11-9-15(2)10-12-19;3-1(4)2(5)6/h5-8,15-16H,4,9-14H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-(2-butan-2-ylphenoxy)ethyl]-4-methylpiperidine;oxalic acid?
1-[2-(2-butan-2-ylphenoxy)ethyl]-4-methylpiperidine;oxalic acid has a molecular weight of 365.47 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-butan-2-ylphenoxy)ethyl]-4-methylpiperidine;oxalic acid is sourced from PubChem (CID 2922789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).