1-[3-(4-tert-butyl-2-methylphenoxy)propyl]piperidine;oxalic acid

C21H33NO5 — CID 2923350

IUPAC1-[3-(4-tert-butyl-2-methylphenoxy)propyl]piperidine;oxalic acid
SMILESCc1cc(C(C)(C)C)ccc1OCCCN1CCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C19H31NO.C2H2O4/c1-16-15-17(19(2,3)4)9-10-18(16)21-14-8-13-20-11-6-5-7-12-20;3-1(4)2(5)6/h9-10,15H,5-8,11-14H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyQAISCIDHZJMFPN-UHFFFAOYSA-N
MW379.50 g/mol
LogP3.70
Rot. Bonds5

About 1-[3-(4-tert-butyl-2-methylphenoxy)propyl]piperidine;oxalic acid

1-[3-(4-tert-butyl-2-methylphenoxy)propyl]piperidine;oxalic acid (PubChem CID 2923350) has the molecular formula C21H33NO5 and a molecular weight of 379.50 g/mol. Its IUPAC name is 1-[3-(4-tert-butyl-2-methylphenoxy)propyl]piperidine;oxalic acid.

Molecular Properties

Compound Name1-[3-(4-tert-butyl-2-methylphenoxy)propyl]piperidine;oxalic acid
PubChem CID2923350
Molecular FormulaC21H33NO5
Molecular Weight379.50 g/mol
Exact Mass379.24
IUPAC Name1-[3-(4-tert-butyl-2-methylphenoxy)propyl]piperidine;oxalic acid
SMILESCc1cc(C(C)(C)C)ccc1OCCCN1CCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C19H31NO.C2H2O4/c1-16-15-17(19(2,3)4)9-10-18(16)21-14-8-13-20-11-6-5-7-12-20;3-1(4)2(5)6/h9-10,15H,5-8,11-14H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyQAISCIDHZJMFPN-UHFFFAOYSA-N
XLogP3.70
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.70
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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Related Compounds

1-[4-(4-bromo-2-methylphenoxy)butyl]azepane;oxalic acid
CID 2943843
1-[2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid
CID 2924003
4-[3-(4-tert-butyl-2-methylphenoxy)propyl]morpholine
CID 2582852
4-methyl-3-(3-piperidin-1-ylpropoxy)benzoic acid
CID 82165926
1-[4-(2-bromo-4-methylphenoxy)butyl]piperidine;oxalic acid
CID 2922843
1-[4-(4-chloro-2-methylphenoxy)butyl]piperidine
CID 2263109
1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidine
CID 2296987
1-[2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl]-4-methylpiperazine
CID 2298053
1-[3-(4-bromo-2-chlorophenoxy)propyl]piperidine;oxalic acid
CID 2924033
1-[4-[4-(2-methylbutan-2-yl)phenoxy]butyl]piperidine;oxalic acid
CID 2922263
1-[4-(2-tert-butyl-4-methylphenoxy)butyl]pyrrolidine
CID 2263098
3-methyl-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide
CID 82921881

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-tert-butyl-2-methylphenoxy)propyl]piperidine;oxalic acid?
The IUPAC name of 1-[3-(4-tert-butyl-2-methylphenoxy)propyl]piperidine;oxalic acid (CID 2923350) is 1-[3-(4-tert-butyl-2-methylphenoxy)propyl]piperidine;oxalic acid.
What is the SMILES notation for 1-[3-(4-tert-butyl-2-methylphenoxy)propyl]piperidine;oxalic acid?
The canonical SMILES for 1-[3-(4-tert-butyl-2-methylphenoxy)propyl]piperidine;oxalic acid is Cc1cc(C(C)(C)C)ccc1OCCCN1CCCCC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[3-(4-tert-butyl-2-methylphenoxy)propyl]piperidine;oxalic acid?
The InChIKey is QAISCIDHZJMFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO.C2H2O4/c1-16-15-17(19(2,3)4)9-10-18(16)21-14-8-13-20-11-6-5-7-12-20;3-1(4)2(5)6/h9-10,15H,5-8,11-14H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of 1-[3-(4-tert-butyl-2-methylphenoxy)propyl]piperidine;oxalic acid?
1-[3-(4-tert-butyl-2-methylphenoxy)propyl]piperidine;oxalic acid has a molecular weight of 379.50 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-tert-butyl-2-methylphenoxy)propyl]piperidine;oxalic acid is sourced from PubChem (CID 2923350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).