1-[6-(3-chlorophenoxy)hexyl]-3-methylpiperidine;oxalic acid

C20H30ClNO5 — CID 127038672

IUPAC1-[6-(3-chlorophenoxy)hexyl]-3-methylpiperidine;oxalic acid
SMILESCC1CCCN(CCCCCCOc2cccc(Cl)c2)C1.O=C(O)C(=O)O
InChIInChI=1S/C18H28ClNO.C2H2O4/c1-16-8-7-12-20(15-16)11-4-2-3-5-13-21-18-10-6-9-17(19)14-18;3-1(4)2(5)6/h6,9-10,14,16H,2-5,7-8,11-13,15H2,1H3;(H,3,4)(H,5,6)
InChIKeyXICPDZQMPHNGKZ-UHFFFAOYSA-N
MW399.92 g/mol
LogP4.17
Rot. Bonds8

About 1-[6-(3-chlorophenoxy)hexyl]-3-methylpiperidine;oxalic acid

1-[6-(3-chlorophenoxy)hexyl]-3-methylpiperidine;oxalic acid (PubChem CID 127038672) has the molecular formula C20H30ClNO5 and a molecular weight of 399.92 g/mol. Its IUPAC name is 1-[6-(3-chlorophenoxy)hexyl]-3-methylpiperidine;oxalic acid.

Molecular Properties

Compound Name1-[6-(3-chlorophenoxy)hexyl]-3-methylpiperidine;oxalic acid
PubChem CID127038672
Molecular FormulaC20H30ClNO5
Molecular Weight399.92 g/mol
Exact Mass399.18
IUPAC Name1-[6-(3-chlorophenoxy)hexyl]-3-methylpiperidine;oxalic acid
SMILESCC1CCCN(CCCCCCOc2cccc(Cl)c2)C1.O=C(O)C(=O)O
InChIInChI=1S/C18H28ClNO.C2H2O4/c1-16-8-7-12-20(15-16)11-4-2-3-5-13-21-18-10-6-9-17(19)14-18;3-1(4)2(5)6/h6,9-10,14,16H,2-5,7-8,11-13,15H2,1H3;(H,3,4)(H,5,6)
InChIKeyXICPDZQMPHNGKZ-UHFFFAOYSA-N
XLogP4.17
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 54.17
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

(4-Chloro-phenoxy)-acetic acid 1-methyl-2-piperidin-1-yl-ethyl ester
CID 2928132
1-[4-(4-Chlorophenoxy)-2-butyn-1-yl]pyrrolidine oxalate
CID 2961328
4-[4-(4-Chlorophenoxy)-2-butyn-1-yl]morpholine oxalate
CID 2961620
1-[4-(4-Methoxyphenoxy)butyl]-4-methylpiperidine;oxalic acid
CID 24761392
1-[4-(4-Chlorophenoxy)butyl]piperidine;oxalic acid
CID 24761474
N-[2-(5-chloro-2-phenylmethoxyphenyl)ethyl]-N-propylpropan-1-amine;oxalic acid
CID 18986840
N,N-di-n-propyl-4-[5-chloro-2-(2-phenylethoxy)phenyl]butylamine oxalate
CID 18986873
4-[2-(3-Chlorophenoxy)ethyl]morpholine ethanedioate
CID 644755
1-[6-(3-Chlorophenoxy)hexyl]piperidine
CID 2057716
1-[4-(2,6-Dichlorophenoxy)butyl]piperidine oxalate
CID 2865344
1-[2-(3,4-Dichlorophenoxy)ethyl]piperidine oxalate
CID 2923281
[2-(3-Chlorophenoxy)ethyl]dimethylamine oxalate
CID 2934029

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-chlorophenoxy)hexyl]-3-methylpiperidine;oxalic acid?
The IUPAC name of 1-[6-(3-chlorophenoxy)hexyl]-3-methylpiperidine;oxalic acid (CID 127038672) is 1-[6-(3-chlorophenoxy)hexyl]-3-methylpiperidine;oxalic acid.
What is the SMILES notation for 1-[6-(3-chlorophenoxy)hexyl]-3-methylpiperidine;oxalic acid?
The canonical SMILES for 1-[6-(3-chlorophenoxy)hexyl]-3-methylpiperidine;oxalic acid is CC1CCCN(CCCCCCOc2cccc(Cl)c2)C1.O=C(O)C(=O)O.
What is the InChIKey of 1-[6-(3-chlorophenoxy)hexyl]-3-methylpiperidine;oxalic acid?
The InChIKey is XICPDZQMPHNGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClNO.C2H2O4/c1-16-8-7-12-20(15-16)11-4-2-3-5-13-21-18-10-6-9-17(19)14-18;3-1(4)2(5)6/h6,9-10,14,16H,2-5,7-8,11-13,15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[6-(3-chlorophenoxy)hexyl]-3-methylpiperidine;oxalic acid?
1-[6-(3-chlorophenoxy)hexyl]-3-methylpiperidine;oxalic acid has a molecular weight of 399.92 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-chlorophenoxy)hexyl]-3-methylpiperidine;oxalic acid is sourced from PubChem (CID 127038672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).