3-[(3-methoxyphenoxy)methyl]-1-pentyl-4-thiophen-3-ylpiperidine

C22H31NO2S — CID 19900546

IUPAC3-[(3-methoxyphenoxy)methyl]-1-pentyl-4-thiophen-3-ylpiperidine
SMILESCCCCCN1CCC(c2ccsc2)C(COc2cccc(OC)c2)C1
InChIInChI=1S/C22H31NO2S/c1-3-4-5-11-23-12-9-22(18-10-13-26-17-18)19(15-23)16-25-21-8-6-7-20(14-21)24-2/h6-8,10,13-14,17,19,22H,3-5,9,11-12,15-16H2,1-2H3
InChIKeyNZWPZULIKDZNGT-UHFFFAOYSA-N
MW373.56 g/mol
LogP5.43
Rot. Bonds9

About 3-[(3-methoxyphenoxy)methyl]-1-pentyl-4-thiophen-3-ylpiperidine

3-[(3-methoxyphenoxy)methyl]-1-pentyl-4-thiophen-3-ylpiperidine (PubChem CID 19900546) has the molecular formula C22H31NO2S and a molecular weight of 373.56 g/mol. Its IUPAC name is 3-[(3-methoxyphenoxy)methyl]-1-pentyl-4-thiophen-3-ylpiperidine.

Molecular Properties

Compound Name3-[(3-methoxyphenoxy)methyl]-1-pentyl-4-thiophen-3-ylpiperidine
PubChem CID19900546
Molecular FormulaC22H31NO2S
Molecular Weight373.56 g/mol
Exact Mass373.21
IUPAC Name3-[(3-methoxyphenoxy)methyl]-1-pentyl-4-thiophen-3-ylpiperidine
SMILESCCCCCN1CCC(c2ccsc2)C(COc2cccc(OC)c2)C1
InChIInChI=1S/C22H31NO2S/c1-3-4-5-11-23-12-9-22(18-10-13-26-17-18)19(15-23)16-25-21-8-6-7-20(14-21)24-2/h6-8,10,13-14,17,19,22H,3-5,9,11-12,15-16H2,1-2H3
InChIKeyNZWPZULIKDZNGT-UHFFFAOYSA-N
XLogP5.43
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.56
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-pentyl-4-thiophen-3-yl-3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine
CID 19900569
(3S,4R)-3-[(3,4-dichlorophenoxy)methyl]-1-pentyl-4-thiophen-3-ylpiperidine
CID 160548482
3-[(1-pentyl-4-thiophen-2-ylpiperidin-3-yl)methoxy]benzonitrile
CID 19900576
3-[[1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methoxy]benzonitrile
CID 57219100
(3S,4R)-3-methoxy-4-[2-(3-methoxyphenoxy)ethyl]-1-pentylpiperidine;oxalic acid
CID 158967842
N,N-dimethyl-4-[(3S,4R)-1-pentyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline
CID 70083965
4-[1-butyl-3-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)piperidin-4-yl]-N,N-dimethylaniline
CID 23197578
1-pentyl-3-[(3-phenylphenoxy)methyl]piperidine
CID 54453009
1-[6-(3-methoxyphenoxy)hexyl]-4-methylpiperidine
CID 11836207
1-pentyl-3-[(3-propan-2-ylphenoxy)methyl]piperidine;hydrochloride
CID 67869623
(3R,4S)-1-butyl-3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine;hydrochloride
CID 67842256
(3R,4S)-1-hexyl-3-[(2-methoxy-4-prop-2-enylphenoxy)methyl]-4-phenylpiperidine;oxalic acid
CID 67647141

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenoxy)methyl]-1-pentyl-4-thiophen-3-ylpiperidine?
The IUPAC name of 3-[(3-methoxyphenoxy)methyl]-1-pentyl-4-thiophen-3-ylpiperidine (CID 19900546) is 3-[(3-methoxyphenoxy)methyl]-1-pentyl-4-thiophen-3-ylpiperidine.
What is the SMILES notation for 3-[(3-methoxyphenoxy)methyl]-1-pentyl-4-thiophen-3-ylpiperidine?
The canonical SMILES for 3-[(3-methoxyphenoxy)methyl]-1-pentyl-4-thiophen-3-ylpiperidine is CCCCCN1CCC(c2ccsc2)C(COc2cccc(OC)c2)C1.
What is the InChIKey of 3-[(3-methoxyphenoxy)methyl]-1-pentyl-4-thiophen-3-ylpiperidine?
The InChIKey is NZWPZULIKDZNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO2S/c1-3-4-5-11-23-12-9-22(18-10-13-26-17-18)19(15-23)16-25-21-8-6-7-20(14-21)24-2/h6-8,10,13-14,17,19,22H,3-5,9,11-12,15-16H2,1-2H3.
What are the key properties of 3-[(3-methoxyphenoxy)methyl]-1-pentyl-4-thiophen-3-ylpiperidine?
3-[(3-methoxyphenoxy)methyl]-1-pentyl-4-thiophen-3-ylpiperidine has a molecular weight of 373.56 g/mol, XLogP of 5.43, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenoxy)methyl]-1-pentyl-4-thiophen-3-ylpiperidine is sourced from PubChem (CID 19900546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).