1-[7-(4-chlorophenoxy)heptyl]piperidine;oxalic acid

C20H30ClNO5 — CID 127040591

IUPAC1-[7-(4-chlorophenoxy)heptyl]piperidine;oxalic acid
SMILESClc1ccc(OCCCCCCCN2CCCCC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H28ClNO.C2H2O4/c19-17-9-11-18(12-10-17)21-16-8-3-1-2-5-13-20-14-6-4-7-15-20;3-1(4)2(5)6/h9-12H,1-8,13-16H2;(H,3,4)(H,5,6)
InChIKeyJEZMZWXFOXIDPF-UHFFFAOYSA-N
MW399.92 g/mol
LogP4.31
Rot. Bonds9

About 1-[7-(4-chlorophenoxy)heptyl]piperidine;oxalic acid

1-[7-(4-chlorophenoxy)heptyl]piperidine;oxalic acid (PubChem CID 127040591) has the molecular formula C20H30ClNO5 and a molecular weight of 399.92 g/mol. Its IUPAC name is 1-[7-(4-chlorophenoxy)heptyl]piperidine;oxalic acid.

Molecular Properties

Compound Name1-[7-(4-chlorophenoxy)heptyl]piperidine;oxalic acid
PubChem CID127040591
Molecular FormulaC20H30ClNO5
Molecular Weight399.92 g/mol
Exact Mass399.18
IUPAC Name1-[7-(4-chlorophenoxy)heptyl]piperidine;oxalic acid
SMILESClc1ccc(OCCCCCCCN2CCCCC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H28ClNO.C2H2O4/c19-17-9-11-18(12-10-17)21-16-8-3-1-2-5-13-20-14-6-4-7-15-20;3-1(4)2(5)6/h9-12H,1-8,13-16H2;(H,3,4)(H,5,6)
InChIKeyJEZMZWXFOXIDPF-UHFFFAOYSA-N
XLogP4.31
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 54.31
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-[7-(4-chlorophenoxy)heptyl]piperidine;oxalic acid?
The IUPAC name of 1-[7-(4-chlorophenoxy)heptyl]piperidine;oxalic acid (CID 127040591) is 1-[7-(4-chlorophenoxy)heptyl]piperidine;oxalic acid.
What is the SMILES notation for 1-[7-(4-chlorophenoxy)heptyl]piperidine;oxalic acid?
The canonical SMILES for 1-[7-(4-chlorophenoxy)heptyl]piperidine;oxalic acid is Clc1ccc(OCCCCCCCN2CCCCC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[7-(4-chlorophenoxy)heptyl]piperidine;oxalic acid?
The InChIKey is JEZMZWXFOXIDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClNO.C2H2O4/c19-17-9-11-18(12-10-17)21-16-8-3-1-2-5-13-20-14-6-4-7-15-20;3-1(4)2(5)6/h9-12H,1-8,13-16H2;(H,3,4)(H,5,6).
What are the key properties of 1-[7-(4-chlorophenoxy)heptyl]piperidine;oxalic acid?
1-[7-(4-chlorophenoxy)heptyl]piperidine;oxalic acid has a molecular weight of 399.92 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(4-chlorophenoxy)heptyl]piperidine;oxalic acid is sourced from PubChem (CID 127040591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).