1-[4-(2,5-dimethylphenoxy)butyl]piperidine;oxalic acid

C19H29NO5 — CID 2848306

IUPAC1-[4-(2,5-dimethylphenoxy)butyl]piperidine;oxalic acid
SMILESCc1ccc(C)c(OCCCCN2CCCCC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C17H27NO.C2H2O4/c1-15-8-9-16(2)17(14-15)19-13-7-6-12-18-10-4-3-5-11-18;3-1(4)2(5)6/h8-9,14H,3-7,10-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyVAWFXTMOXVPNLB-UHFFFAOYSA-N
MW351.44 g/mol
LogP3.10
Rot. Bonds6

About 1-[4-(2,5-dimethylphenoxy)butyl]piperidine;oxalic acid

1-[4-(2,5-dimethylphenoxy)butyl]piperidine;oxalic acid (PubChem CID 2848306) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is 1-[4-(2,5-dimethylphenoxy)butyl]piperidine;oxalic acid.

Molecular Properties

Compound Name1-[4-(2,5-dimethylphenoxy)butyl]piperidine;oxalic acid
PubChem CID2848306
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Name1-[4-(2,5-dimethylphenoxy)butyl]piperidine;oxalic acid
SMILESCc1ccc(C)c(OCCCCN2CCCCC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C17H27NO.C2H2O4/c1-15-8-9-16(2)17(14-15)19-13-7-6-12-18-10-4-3-5-11-18;3-1(4)2(5)6/h8-9,14H,3-7,10-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyVAWFXTMOXVPNLB-UHFFFAOYSA-N
XLogP3.10
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.10
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-(2,5-dimethylphenoxy)butyl]piperidine;oxalic acid?
The IUPAC name of 1-[4-(2,5-dimethylphenoxy)butyl]piperidine;oxalic acid (CID 2848306) is 1-[4-(2,5-dimethylphenoxy)butyl]piperidine;oxalic acid.
What is the SMILES notation for 1-[4-(2,5-dimethylphenoxy)butyl]piperidine;oxalic acid?
The canonical SMILES for 1-[4-(2,5-dimethylphenoxy)butyl]piperidine;oxalic acid is Cc1ccc(C)c(OCCCCN2CCCCC2)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(2,5-dimethylphenoxy)butyl]piperidine;oxalic acid?
The InChIKey is VAWFXTMOXVPNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO.C2H2O4/c1-15-8-9-16(2)17(14-15)19-13-7-6-12-18-10-4-3-5-11-18;3-1(4)2(5)6/h8-9,14H,3-7,10-13H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(2,5-dimethylphenoxy)butyl]piperidine;oxalic acid?
1-[4-(2,5-dimethylphenoxy)butyl]piperidine;oxalic acid has a molecular weight of 351.44 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethylphenoxy)butyl]piperidine;oxalic acid is sourced from PubChem (CID 2848306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).