[4-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-methylpyridin-1-ium-2-yl]-piperidin-1-ylmethanone

C25H33N2O3+ — CID 67583346

IUPAC[4-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-methylpyridin-1-ium-2-yl]-piperidin-1-ylmethanone
SMILESCOc1ccc(Cc2cc[n+](C)c(C(=O)N3CCCCC3)c2)cc1OC1CCCC1
InChIInChI=1S/C25H33N2O3/c1-26-15-12-20(17-22(26)25(28)27-13-6-3-7-14-27)16-19-10-11-23(29-2)24(18-19)30-21-8-4-5-9-21/h10-12,15,17-18,21H,3-9,13-14,16H2,1-2H3/q+1
InChIKeySTJYENAUHWXMGR-UHFFFAOYSA-N
MW409.55 g/mol
LogP4.06
Rot. Bonds6

About [4-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-methylpyridin-1-ium-2-yl]-piperidin-1-ylmethanone

[4-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-methylpyridin-1-ium-2-yl]-piperidin-1-ylmethanone (PubChem CID 67583346) has the molecular formula C25H33N2O3+ and a molecular weight of 409.55 g/mol. Its IUPAC name is [4-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-methylpyridin-1-ium-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-methylpyridin-1-ium-2-yl]-piperidin-1-ylmethanone
PubChem CID67583346
Molecular FormulaC25H33N2O3+
Molecular Weight409.55 g/mol
Exact Mass409.25
IUPAC Name[4-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-methylpyridin-1-ium-2-yl]-piperidin-1-ylmethanone
SMILESCOc1ccc(Cc2cc[n+](C)c(C(=O)N3CCCCC3)c2)cc1OC1CCCC1
InChIInChI=1S/C25H33N2O3/c1-26-15-12-20(17-22(26)25(28)27-13-6-3-7-14-27)16-19-10-11-23(29-2)24(18-19)30-21-8-4-5-9-21/h10-12,15,17-18,21H,3-9,13-14,16H2,1-2H3/q+1
InChIKeySTJYENAUHWXMGR-UHFFFAOYSA-N
XLogP4.06
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(3-cyclopentyloxy-4-methoxyphenyl)methyl cyclohexanecarboxylate
CID 174456641
[4-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 15391990
N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 110956533
1,3-dichloro-2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]benzene
CID 21221257
N-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]hydroxylamine
CID 115004271
methyl 1-[N'-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111254517
2-(3-cyclobutyloxy-4-methoxyphenyl)ethanol
CID 117318425
ethyl 1-[N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111156455
1-[(3-cyclobutyloxy-4-methoxyphenyl)methyl]cyclopropan-1-ol
CID 117374029
1-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylbutan-1-one
CID 19892499
[4-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]piperidin-1-yl]-(1H-indol-3-yl)methanone
CID 54508259
(4-cyclopentyloxy-3-methoxyphenyl)-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 112835119

Frequently Asked Questions

What is the IUPAC name of [4-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-methylpyridin-1-ium-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-methylpyridin-1-ium-2-yl]-piperidin-1-ylmethanone (CID 67583346) is [4-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-methylpyridin-1-ium-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-methylpyridin-1-ium-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-methylpyridin-1-ium-2-yl]-piperidin-1-ylmethanone is COc1ccc(Cc2cc[n+](C)c(C(=O)N3CCCCC3)c2)cc1OC1CCCC1.
What is the InChIKey of [4-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-methylpyridin-1-ium-2-yl]-piperidin-1-ylmethanone?
The InChIKey is STJYENAUHWXMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N2O3/c1-26-15-12-20(17-22(26)25(28)27-13-6-3-7-14-27)16-19-10-11-23(29-2)24(18-19)30-21-8-4-5-9-21/h10-12,15,17-18,21H,3-9,13-14,16H2,1-2H3/q+1.
What are the key properties of [4-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-methylpyridin-1-ium-2-yl]-piperidin-1-ylmethanone?
[4-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-methylpyridin-1-ium-2-yl]-piperidin-1-ylmethanone has a molecular weight of 409.55 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-methylpyridin-1-ium-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 67583346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).