3-[4-[2-[2-(4-methylsulfinylphenyl)phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butan-1-amine

C25H32N2O3S — CID 68970442

IUPAC3-[4-[2-[2-(4-methylsulfinylphenyl)phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butan-1-amine
SMILESCC(CCN)N1CCC(C2(c3ccccc3-c3ccc(S(C)=O)cc3)OC=CO2)CC1
InChIInChI=1S/C25H32N2O3S/c1-19(11-14-26)27-15-12-21(13-16-27)25(29-17-18-30-25)24-6-4-3-5-23(24)20-7-9-22(10-8-20)31(2)28/h3-10,17-19,21H,11-16,26H2,1-2H3
InChIKeyYDZRMIRQTUXGDP-UHFFFAOYSA-N
MW440.61 g/mol
LogP4.21
Rot. Bonds7

About 3-[4-[2-[2-(4-methylsulfinylphenyl)phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butan-1-amine

3-[4-[2-[2-(4-methylsulfinylphenyl)phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butan-1-amine (PubChem CID 68970442) has the molecular formula C25H32N2O3S and a molecular weight of 440.61 g/mol. Its IUPAC name is 3-[4-[2-[2-(4-methylsulfinylphenyl)phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butan-1-amine.

Molecular Properties

Compound Name3-[4-[2-[2-(4-methylsulfinylphenyl)phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butan-1-amine
PubChem CID68970442
Molecular FormulaC25H32N2O3S
Molecular Weight440.61 g/mol
Exact Mass440.21
IUPAC Name3-[4-[2-[2-(4-methylsulfinylphenyl)phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butan-1-amine
SMILESCC(CCN)N1CCC(C2(c3ccccc3-c3ccc(S(C)=O)cc3)OC=CO2)CC1
InChIInChI=1S/C25H32N2O3S/c1-19(11-14-26)27-15-12-21(13-16-27)25(29-17-18-30-25)24-6-4-3-5-23(24)20-7-9-22(10-8-20)31(2)28/h3-10,17-19,21H,11-16,26H2,1-2H3
InChIKeyYDZRMIRQTUXGDP-UHFFFAOYSA-N
XLogP4.21
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-(4-methylsulfinylphenyl)phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butan-1-amine?
The IUPAC name of 3-[4-[2-[2-(4-methylsulfinylphenyl)phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butan-1-amine (CID 68970442) is 3-[4-[2-[2-(4-methylsulfinylphenyl)phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butan-1-amine.
What is the SMILES notation for 3-[4-[2-[2-(4-methylsulfinylphenyl)phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butan-1-amine?
The canonical SMILES for 3-[4-[2-[2-(4-methylsulfinylphenyl)phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butan-1-amine is CC(CCN)N1CCC(C2(c3ccccc3-c3ccc(S(C)=O)cc3)OC=CO2)CC1.
What is the InChIKey of 3-[4-[2-[2-(4-methylsulfinylphenyl)phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butan-1-amine?
The InChIKey is YDZRMIRQTUXGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3S/c1-19(11-14-26)27-15-12-21(13-16-27)25(29-17-18-30-25)24-6-4-3-5-23(24)20-7-9-22(10-8-20)31(2)28/h3-10,17-19,21H,11-16,26H2,1-2H3.
What are the key properties of 3-[4-[2-[2-(4-methylsulfinylphenyl)phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butan-1-amine?
3-[4-[2-[2-(4-methylsulfinylphenyl)phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butan-1-amine has a molecular weight of 440.61 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[2-(4-methylsulfinylphenyl)phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butan-1-amine is sourced from PubChem (CID 68970442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).