4-[1-[2-(2,2-dimethyl-3,4-dihydrochromen-4-yl)ethyl]piperidin-4-yl]-2-methoxyphenol

C25H33NO3 — CID 22154292

IUPAC4-[1-[2-(2,2-dimethyl-3,4-dihydrochromen-4-yl)ethyl]piperidin-4-yl]-2-methoxyphenol
SMILESCOc1cc(C2CCN(CCC3CC(C)(C)Oc4ccccc43)CC2)ccc1O
InChIInChI=1S/C25H33NO3/c1-25(2)17-20(21-6-4-5-7-23(21)29-25)12-15-26-13-10-18(11-14-26)19-8-9-22(27)24(16-19)28-3/h4-9,16,18,20,27H,10-15,17H2,1-3H3
InChIKeyIOIMRDFXOOJECT-UHFFFAOYSA-N
MW395.54 g/mol
LogP5.32
Rot. Bonds5

About 4-[1-[2-(2,2-dimethyl-3,4-dihydrochromen-4-yl)ethyl]piperidin-4-yl]-2-methoxyphenol

4-[1-[2-(2,2-dimethyl-3,4-dihydrochromen-4-yl)ethyl]piperidin-4-yl]-2-methoxyphenol (PubChem CID 22154292) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is 4-[1-[2-(2,2-dimethyl-3,4-dihydrochromen-4-yl)ethyl]piperidin-4-yl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[1-[2-(2,2-dimethyl-3,4-dihydrochromen-4-yl)ethyl]piperidin-4-yl]-2-methoxyphenol
PubChem CID22154292
Molecular FormulaC25H33NO3
Molecular Weight395.54 g/mol
Exact Mass395.25
IUPAC Name4-[1-[2-(2,2-dimethyl-3,4-dihydrochromen-4-yl)ethyl]piperidin-4-yl]-2-methoxyphenol
SMILESCOc1cc(C2CCN(CCC3CC(C)(C)Oc4ccccc43)CC2)ccc1O
InChIInChI=1S/C25H33NO3/c1-25(2)17-20(21-6-4-5-7-23(21)29-25)12-15-26-13-10-18(11-14-26)19-8-9-22(27)24(16-19)28-3/h4-9,16,18,20,27H,10-15,17H2,1-3H3
InChIKeyIOIMRDFXOOJECT-UHFFFAOYSA-N
XLogP5.32
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.54
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(2,2-dimethyl-3,4-dihydrochromen-4-yl)ethyl]piperidin-4-yl]-2-methoxyphenol?
The IUPAC name of 4-[1-[2-(2,2-dimethyl-3,4-dihydrochromen-4-yl)ethyl]piperidin-4-yl]-2-methoxyphenol (CID 22154292) is 4-[1-[2-(2,2-dimethyl-3,4-dihydrochromen-4-yl)ethyl]piperidin-4-yl]-2-methoxyphenol.
What is the SMILES notation for 4-[1-[2-(2,2-dimethyl-3,4-dihydrochromen-4-yl)ethyl]piperidin-4-yl]-2-methoxyphenol?
The canonical SMILES for 4-[1-[2-(2,2-dimethyl-3,4-dihydrochromen-4-yl)ethyl]piperidin-4-yl]-2-methoxyphenol is COc1cc(C2CCN(CCC3CC(C)(C)Oc4ccccc43)CC2)ccc1O.
What is the InChIKey of 4-[1-[2-(2,2-dimethyl-3,4-dihydrochromen-4-yl)ethyl]piperidin-4-yl]-2-methoxyphenol?
The InChIKey is IOIMRDFXOOJECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO3/c1-25(2)17-20(21-6-4-5-7-23(21)29-25)12-15-26-13-10-18(11-14-26)19-8-9-22(27)24(16-19)28-3/h4-9,16,18,20,27H,10-15,17H2,1-3H3.
What are the key properties of 4-[1-[2-(2,2-dimethyl-3,4-dihydrochromen-4-yl)ethyl]piperidin-4-yl]-2-methoxyphenol?
4-[1-[2-(2,2-dimethyl-3,4-dihydrochromen-4-yl)ethyl]piperidin-4-yl]-2-methoxyphenol has a molecular weight of 395.54 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(2,2-dimethyl-3,4-dihydrochromen-4-yl)ethyl]piperidin-4-yl]-2-methoxyphenol is sourced from PubChem (CID 22154292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).