2-(3,4-dimethoxyphenyl)-1-[4-[3-(4-methylphenyl)sulfanylpropyl]piperidin-1-yl]ethanone

C25H33NO3S — CID 143519645

IUPAC2-(3,4-dimethoxyphenyl)-1-[4-[3-(4-methylphenyl)sulfanylpropyl]piperidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCC(CCCSc3ccc(C)cc3)CC2)cc1OC
InChIInChI=1S/C25H33NO3S/c1-19-6-9-22(10-7-19)30-16-4-5-20-12-14-26(15-13-20)25(27)18-21-8-11-23(28-2)24(17-21)29-3/h6-11,17,20H,4-5,12-16,18H2,1-3H3
InChIKeyINPUYIVSNNJJIQ-UHFFFAOYSA-N
MW427.61 g/mol
LogP5.37
Rot. Bonds9

About 2-(3,4-dimethoxyphenyl)-1-[4-[3-(4-methylphenyl)sulfanylpropyl]piperidin-1-yl]ethanone

2-(3,4-dimethoxyphenyl)-1-[4-[3-(4-methylphenyl)sulfanylpropyl]piperidin-1-yl]ethanone (PubChem CID 143519645) has the molecular formula C25H33NO3S and a molecular weight of 427.61 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-[4-[3-(4-methylphenyl)sulfanylpropyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-[4-[3-(4-methylphenyl)sulfanylpropyl]piperidin-1-yl]ethanone
PubChem CID143519645
Molecular FormulaC25H33NO3S
Molecular Weight427.61 g/mol
Exact Mass427.22
IUPAC Name2-(3,4-dimethoxyphenyl)-1-[4-[3-(4-methylphenyl)sulfanylpropyl]piperidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCC(CCCSc3ccc(C)cc3)CC2)cc1OC
InChIInChI=1S/C25H33NO3S/c1-19-6-9-22(10-7-19)30-16-4-5-20-12-14-26(15-13-20)25(27)18-21-8-11-23(28-2)24(17-21)29-3/h6-11,17,20H,4-5,12-16,18H2,1-3H3
InChIKeyINPUYIVSNNJJIQ-UHFFFAOYSA-N
XLogP5.37
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.61
LogP ≤ 55.37
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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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[4-[3-(4-methylphenyl)sulfanylpropyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[4-[3-(4-methylphenyl)sulfanylpropyl]piperidin-1-yl]ethanone (CID 143519645) is 2-(3,4-dimethoxyphenyl)-1-[4-[3-(4-methylphenyl)sulfanylpropyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-[4-[3-(4-methylphenyl)sulfanylpropyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-[4-[3-(4-methylphenyl)sulfanylpropyl]piperidin-1-yl]ethanone is COc1ccc(CC(=O)N2CCC(CCCSc3ccc(C)cc3)CC2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-[4-[3-(4-methylphenyl)sulfanylpropyl]piperidin-1-yl]ethanone?
The InChIKey is INPUYIVSNNJJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO3S/c1-19-6-9-22(10-7-19)30-16-4-5-20-12-14-26(15-13-20)25(27)18-21-8-11-23(28-2)24(17-21)29-3/h6-11,17,20H,4-5,12-16,18H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-[4-[3-(4-methylphenyl)sulfanylpropyl]piperidin-1-yl]ethanone?
2-(3,4-dimethoxyphenyl)-1-[4-[3-(4-methylphenyl)sulfanylpropyl]piperidin-1-yl]ethanone has a molecular weight of 427.61 g/mol, XLogP of 5.37, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-[4-[3-(4-methylphenyl)sulfanylpropyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 143519645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).