1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(4-phenylphenoxy)ethyl]piperidine

C29H35NO3 — CID 54591654

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(4-phenylphenoxy)ethyl]piperidine
SMILESCOc1ccc(CCN2CCC(CCOc3ccc(-c4ccccc4)cc3)CC2)cc1OC
InChIInChI=1S/C29H35NO3/c1-31-28-13-8-24(22-29(28)32-2)16-20-30-18-14-23(15-19-30)17-21-33-27-11-9-26(10-12-27)25-6-4-3-5-7-25/h3-13,22-23H,14-21H2,1-2H3
InChIKeyVNLUMVLDFOCGRE-UHFFFAOYSA-N
MW445.60 g/mol
LogP6.09
Rot. Bonds10

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(4-phenylphenoxy)ethyl]piperidine

1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(4-phenylphenoxy)ethyl]piperidine (PubChem CID 54591654) has the molecular formula C29H35NO3 and a molecular weight of 445.60 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(4-phenylphenoxy)ethyl]piperidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(4-phenylphenoxy)ethyl]piperidine
PubChem CID54591654
Molecular FormulaC29H35NO3
Molecular Weight445.60 g/mol
Exact Mass445.26
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(4-phenylphenoxy)ethyl]piperidine
SMILESCOc1ccc(CCN2CCC(CCOc3ccc(-c4ccccc4)cc3)CC2)cc1OC
InChIInChI=1S/C29H35NO3/c1-31-28-13-8-24(22-29(28)32-2)16-20-30-18-14-23(15-19-30)17-21-33-27-11-9-26(10-12-27)25-6-4-3-5-7-25/h3-13,22-23H,14-21H2,1-2H3
InChIKeyVNLUMVLDFOCGRE-UHFFFAOYSA-N
XLogP6.09
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.60
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(4-chlorophenoxy)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine;1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(4-methoxyphenoxy)ethyl]piperidine;1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(4-phenylphenoxy)ethyl]piperidine;4-[2-[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl]ethoxy]benzonitrile
CID 173113381
1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-[4-(trifluoromethoxy)phenoxy]ethyl]piperidine
CID 54591726
1-[2-(4-chloro-3-methoxyphenyl)ethyl]-4-(2-phenoxyethyl)piperidine;1-[2-(3-chlorophenyl)ethyl]-4-(2-phenoxyethyl)piperidine;1-[2-(3-methylphenyl)ethyl]-4-(2-phenoxyethyl)piperidine
CID 87632669
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-4-amine
CID 43315161
2-[3-methoxy-4-[2-(4-phenylphenoxy)ethoxy]phenyl]ethanamine
CID 22686959
[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl] benzoate;hydrochloride
CID 3077580
4-[2-(2-methoxyphenyl)ethyl]-1-[2-(4-methoxyphenyl)ethyl]piperidine
CID 127043268
4-benzyl-1-[(3,4-dimethoxyphenyl)methyl]piperidine
CID 765092
4-[2-[4-[2-(6-fluorocyclohexa-1,5-dien-1-yl)oxyethyl]piperidin-1-yl]ethyl]-2-methoxyphenol
CID 70830462
1-[2-(2-methoxyphenyl)ethyl]-4-(2-phenoxyethyl)piperidine;2-(2-methoxyphenyl)-1-[4-(2-phenoxyethyl)piperidin-1-yl]ethanone
CID 162167070
anisole;1-ethyl-4-(2-phenoxyethyl)piperidine
CID 174661948
3,4-dichloro-N-[2-[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl]ethyl]aniline
CID 66996313

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(4-phenylphenoxy)ethyl]piperidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(4-phenylphenoxy)ethyl]piperidine (CID 54591654) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(4-phenylphenoxy)ethyl]piperidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(4-phenylphenoxy)ethyl]piperidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(4-phenylphenoxy)ethyl]piperidine is COc1ccc(CCN2CCC(CCOc3ccc(-c4ccccc4)cc3)CC2)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(4-phenylphenoxy)ethyl]piperidine?
The InChIKey is VNLUMVLDFOCGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO3/c1-31-28-13-8-24(22-29(28)32-2)16-20-30-18-14-23(15-19-30)17-21-33-27-11-9-26(10-12-27)25-6-4-3-5-7-25/h3-13,22-23H,14-21H2,1-2H3.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(4-phenylphenoxy)ethyl]piperidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(4-phenylphenoxy)ethyl]piperidine has a molecular weight of 445.60 g/mol, XLogP of 6.09, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(4-phenylphenoxy)ethyl]piperidine is sourced from PubChem (CID 54591654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).