(3S,4R)-3-methoxy-4-[2-(3-methoxyphenoxy)ethyl]-1-pentylpiperidine;oxalic acid

C22H35NO7 — CID 158967842

IUPAC(3S,4R)-3-methoxy-4-[2-(3-methoxyphenoxy)ethyl]-1-pentylpiperidine;oxalic acid
SMILESCCCCCN1CC[C@H](CCOc2cccc(OC)c2)[C@H](OC)C1.O=C(O)C(=O)O
InChIInChI=1S/C20H33NO3.C2H2O4/c1-4-5-6-12-21-13-10-17(20(16-21)23-3)11-14-24-19-9-7-8-18(15-19)22-2;3-1(4)2(5)6/h7-9,15,17,20H,4-6,10-14,16H2,1-3H3;(H,3,4)(H,5,6)/t17-,20-;/m1./s1
InChIKeyCRFMHXWWNRSCLT-OGPPPPIKSA-N
MW425.52 g/mol
LogP3.15
Rot. Bonds10

About (3S,4R)-3-methoxy-4-[2-(3-methoxyphenoxy)ethyl]-1-pentylpiperidine;oxalic acid

(3S,4R)-3-methoxy-4-[2-(3-methoxyphenoxy)ethyl]-1-pentylpiperidine;oxalic acid (PubChem CID 158967842) has the molecular formula C22H35NO7 and a molecular weight of 425.52 g/mol. Its IUPAC name is (3S,4R)-3-methoxy-4-[2-(3-methoxyphenoxy)ethyl]-1-pentylpiperidine;oxalic acid.

Molecular Properties

Compound Name(3S,4R)-3-methoxy-4-[2-(3-methoxyphenoxy)ethyl]-1-pentylpiperidine;oxalic acid
PubChem CID158967842
Molecular FormulaC22H35NO7
Molecular Weight425.52 g/mol
Exact Mass425.24
IUPAC Name(3S,4R)-3-methoxy-4-[2-(3-methoxyphenoxy)ethyl]-1-pentylpiperidine;oxalic acid
SMILESCCCCCN1CC[C@H](CCOc2cccc(OC)c2)[C@H](OC)C1.O=C(O)C(=O)O
InChIInChI=1S/C20H33NO3.C2H2O4/c1-4-5-6-12-21-13-10-17(20(16-21)23-3)11-14-24-19-9-7-8-18(15-19)22-2;3-1(4)2(5)6/h7-9,15,17,20H,4-6,10-14,16H2,1-3H3;(H,3,4)(H,5,6)/t17-,20-;/m1./s1
InChIKeyCRFMHXWWNRSCLT-OGPPPPIKSA-N
XLogP3.15
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(3R,4R)-3-methoxy-1-pentyl-4-[2-(3-propan-2-yloxyphenoxy)ethyl]piperidine
CID 18394750
(3R,4R)-4-[2-(3-chlorophenoxy)ethyl]-3-methoxy-1-pentylpiperidine
CID 18394749
(3R,4S)-3-methoxy-4-[2-(4-nitrophenoxy)ethyl]-1-pentylpiperidine
CID 18394732
(3S,4S)-4-[2-(3,4-dichlorophenoxy)ethyl]-3-(3-methylbut-2-enoxy)-1-pentylpiperidine;oxalic acid
CID 160866816
1-[3-(3-methoxyphenoxy)propyl]azepane;oxalic acid
CID 2944095
1-[6-(3-methoxyphenoxy)hexyl]-4-methylpiperidine
CID 11836207
1-[3-(3-methoxyphenoxy)propyl]piperidin-4-amine
CID 28802855
1-[2-[2-(3-methoxyphenoxy)ethoxy]ethyl]-3,5-dimethylpiperidine;oxalic acid
CID 2934230
3-[(3-methoxyphenoxy)methyl]-1-pentyl-4-thiophen-3-ylpiperidine
CID 19900546
3-[(3R)-1-[2-(3-methoxyphenoxy)ethyl]piperidin-3-yl]benzoic acid
CID 97187424
1-[3-(3-methoxyphenoxy)propyl]piperidine-2-carboxylic acid
CID 82224106
2-[2-(3-methoxyphenoxy)ethyl]-1-methylpiperidine
CID 70628177

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-methoxy-4-[2-(3-methoxyphenoxy)ethyl]-1-pentylpiperidine;oxalic acid?
The IUPAC name of (3S,4R)-3-methoxy-4-[2-(3-methoxyphenoxy)ethyl]-1-pentylpiperidine;oxalic acid (CID 158967842) is (3S,4R)-3-methoxy-4-[2-(3-methoxyphenoxy)ethyl]-1-pentylpiperidine;oxalic acid.
What is the SMILES notation for (3S,4R)-3-methoxy-4-[2-(3-methoxyphenoxy)ethyl]-1-pentylpiperidine;oxalic acid?
The canonical SMILES for (3S,4R)-3-methoxy-4-[2-(3-methoxyphenoxy)ethyl]-1-pentylpiperidine;oxalic acid is CCCCCN1CC[C@H](CCOc2cccc(OC)c2)[C@H](OC)C1.O=C(O)C(=O)O.
What is the InChIKey of (3S,4R)-3-methoxy-4-[2-(3-methoxyphenoxy)ethyl]-1-pentylpiperidine;oxalic acid?
The InChIKey is CRFMHXWWNRSCLT-OGPPPPIKSA-N. The full InChI is InChI=1S/C20H33NO3.C2H2O4/c1-4-5-6-12-21-13-10-17(20(16-21)23-3)11-14-24-19-9-7-8-18(15-19)22-2;3-1(4)2(5)6/h7-9,15,17,20H,4-6,10-14,16H2,1-3H3;(H,3,4)(H,5,6)/t17-,20-;/m1./s1.
What are the key properties of (3S,4R)-3-methoxy-4-[2-(3-methoxyphenoxy)ethyl]-1-pentylpiperidine;oxalic acid?
(3S,4R)-3-methoxy-4-[2-(3-methoxyphenoxy)ethyl]-1-pentylpiperidine;oxalic acid has a molecular weight of 425.52 g/mol, XLogP of 3.15, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-methoxy-4-[2-(3-methoxyphenoxy)ethyl]-1-pentylpiperidine;oxalic acid is sourced from PubChem (CID 158967842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).