4-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-yl]phenol

C22H25NO3 — CID 66727115

IUPAC4-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-yl]phenol
SMILESOc1ccc(C2CCCN(C(C3=CC=CCC3)C3=COC=CO3)C2)cc1
InChIInChI=1S/C22H25NO3/c24-20-10-8-17(9-11-20)19-7-4-12-23(15-19)22(18-5-2-1-3-6-18)21-16-25-13-14-26-21/h1-2,5,8-11,13-14,16,19,22,24H,3-4,6-7,12,15H2
InChIKeyFDTCWNABXWOQHP-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.58
Rot. Bonds4

About 4-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-yl]phenol

4-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-yl]phenol (PubChem CID 66727115) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 4-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-yl]phenol.

Molecular Properties

Compound Name4-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-yl]phenol
PubChem CID66727115
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name4-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-yl]phenol
SMILESOc1ccc(C2CCCN(C(C3=CC=CCC3)C3=COC=CO3)C2)cc1
InChIInChI=1S/C22H25NO3/c24-20-10-8-17(9-11-20)19-7-4-12-23(15-19)22(18-5-2-1-3-6-18)21-16-25-13-14-26-21/h1-2,5,8-11,13-14,16,19,22,24H,3-4,6-7,12,15H2
InChIKeyFDTCWNABXWOQHP-UHFFFAOYSA-N
XLogP4.58
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-yl]phenol?
The IUPAC name of 4-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-yl]phenol (CID 66727115) is 4-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-yl]phenol.
What is the SMILES notation for 4-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-yl]phenol?
The canonical SMILES for 4-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-yl]phenol is Oc1ccc(C2CCCN(C(C3=CC=CCC3)C3=COC=CO3)C2)cc1.
What is the InChIKey of 4-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-yl]phenol?
The InChIKey is FDTCWNABXWOQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c24-20-10-8-17(9-11-20)19-7-4-12-23(15-19)22(18-5-2-1-3-6-18)21-16-25-13-14-26-21/h1-2,5,8-11,13-14,16,19,22,24H,3-4,6-7,12,15H2.
What are the key properties of 4-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-yl]phenol?
4-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-yl]phenol has a molecular weight of 351.45 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-yl]phenol is sourced from PubChem (CID 66727115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).