1-[4-(4-tert-butylphenoxy)butyl]-4-methylpiperidine;oxalic acid

C22H35NO5 — CID 24792257

IUPAC1-[4-(4-tert-butylphenoxy)butyl]-4-methylpiperidine;oxalic acid
SMILESCC1CCN(CCCCOc2ccc(C(C)(C)C)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H33NO.C2H2O4/c1-17-11-14-21(15-12-17)13-5-6-16-22-19-9-7-18(8-10-19)20(2,3)4;3-1(4)2(5)6/h7-10,17H,5-6,11-16H2,1-4H3;(H,3,4)(H,5,6)
InChIKeySYWMZGGUCSRMMM-UHFFFAOYSA-N
MW393.52 g/mol
LogP4.03
Rot. Bonds6

About 1-[4-(4-tert-butylphenoxy)butyl]-4-methylpiperidine;oxalic acid

1-[4-(4-tert-butylphenoxy)butyl]-4-methylpiperidine;oxalic acid (PubChem CID 24792257) has the molecular formula C22H35NO5 and a molecular weight of 393.52 g/mol. Its IUPAC name is 1-[4-(4-tert-butylphenoxy)butyl]-4-methylpiperidine;oxalic acid.

Molecular Properties

Compound Name1-[4-(4-tert-butylphenoxy)butyl]-4-methylpiperidine;oxalic acid
PubChem CID24792257
Molecular FormulaC22H35NO5
Molecular Weight393.52 g/mol
Exact Mass393.25
IUPAC Name1-[4-(4-tert-butylphenoxy)butyl]-4-methylpiperidine;oxalic acid
SMILESCC1CCN(CCCCOc2ccc(C(C)(C)C)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H33NO.C2H2O4/c1-17-11-14-21(15-12-17)13-5-6-16-22-19-9-7-18(8-10-19)20(2,3)4;3-1(4)2(5)6/h7-10,17H,5-6,11-16H2,1-4H3;(H,3,4)(H,5,6)
InChIKeySYWMZGGUCSRMMM-UHFFFAOYSA-N
XLogP4.03
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-tert-butylphenoxy)butyl]-4-methylpiperidine;oxalic acid?
The IUPAC name of 1-[4-(4-tert-butylphenoxy)butyl]-4-methylpiperidine;oxalic acid (CID 24792257) is 1-[4-(4-tert-butylphenoxy)butyl]-4-methylpiperidine;oxalic acid.
What is the SMILES notation for 1-[4-(4-tert-butylphenoxy)butyl]-4-methylpiperidine;oxalic acid?
The canonical SMILES for 1-[4-(4-tert-butylphenoxy)butyl]-4-methylpiperidine;oxalic acid is CC1CCN(CCCCOc2ccc(C(C)(C)C)cc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(4-tert-butylphenoxy)butyl]-4-methylpiperidine;oxalic acid?
The InChIKey is SYWMZGGUCSRMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO.C2H2O4/c1-17-11-14-21(15-12-17)13-5-6-16-22-19-9-7-18(8-10-19)20(2,3)4;3-1(4)2(5)6/h7-10,17H,5-6,11-16H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(4-tert-butylphenoxy)butyl]-4-methylpiperidine;oxalic acid?
1-[4-(4-tert-butylphenoxy)butyl]-4-methylpiperidine;oxalic acid has a molecular weight of 393.52 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-tert-butylphenoxy)butyl]-4-methylpiperidine;oxalic acid is sourced from PubChem (CID 24792257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).