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

C25H32N2O2S — CID 68968772

IUPAC3-[4-[2-[2-(4-methylsulfanylphenyl)phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butan-1-amine
SMILESCSc1ccc(-c2ccccc2C2(C3CCN(C(C)CCN)CC3)OC=CO2)cc1
InChIInChI=1S/C25H32N2O2S/c1-19(11-14-26)27-15-12-21(13-16-27)25(28-17-18-29-25)24-6-4-3-5-23(24)20-7-9-22(30-2)10-8-20/h3-10,17-19,21H,11-16,26H2,1-2H3
InChIKeyIUGHMFWZKBXXLI-UHFFFAOYSA-N
MW424.61 g/mol
LogP5.20
Rot. Bonds7

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

3-[4-[2-[2-(4-methylsulfanylphenyl)phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butan-1-amine (PubChem CID 68968772) has the molecular formula C25H32N2O2S and a molecular weight of 424.61 g/mol. Its IUPAC name is 3-[4-[2-[2-(4-methylsulfanylphenyl)phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butan-1-amine.

Molecular Properties

Compound Name3-[4-[2-[2-(4-methylsulfanylphenyl)phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butan-1-amine
PubChem CID68968772
Molecular FormulaC25H32N2O2S
Molecular Weight424.61 g/mol
Exact Mass424.22
IUPAC Name3-[4-[2-[2-(4-methylsulfanylphenyl)phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butan-1-amine
SMILESCSc1ccc(-c2ccccc2C2(C3CCN(C(C)CCN)CC3)OC=CO2)cc1
InChIInChI=1S/C25H32N2O2S/c1-19(11-14-26)27-15-12-21(13-16-27)25(28-17-18-29-25)24-6-4-3-5-23(24)20-7-9-22(30-2)10-8-20/h3-10,17-19,21H,11-16,26H2,1-2H3
InChIKeyIUGHMFWZKBXXLI-UHFFFAOYSA-N
XLogP5.20
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.61
LogP ≤ 55.20
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-methylsulfanylphenyl)phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butan-1-amine?
The IUPAC name of 3-[4-[2-[2-(4-methylsulfanylphenyl)phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butan-1-amine (CID 68968772) is 3-[4-[2-[2-(4-methylsulfanylphenyl)phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butan-1-amine.
What is the SMILES notation for 3-[4-[2-[2-(4-methylsulfanylphenyl)phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butan-1-amine?
The canonical SMILES for 3-[4-[2-[2-(4-methylsulfanylphenyl)phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butan-1-amine is CSc1ccc(-c2ccccc2C2(C3CCN(C(C)CCN)CC3)OC=CO2)cc1.
What is the InChIKey of 3-[4-[2-[2-(4-methylsulfanylphenyl)phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butan-1-amine?
The InChIKey is IUGHMFWZKBXXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O2S/c1-19(11-14-26)27-15-12-21(13-16-27)25(28-17-18-29-25)24-6-4-3-5-23(24)20-7-9-22(30-2)10-8-20/h3-10,17-19,21H,11-16,26H2,1-2H3.
What are the key properties of 3-[4-[2-[2-(4-methylsulfanylphenyl)phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butan-1-amine?
3-[4-[2-[2-(4-methylsulfanylphenyl)phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butan-1-amine has a molecular weight of 424.61 g/mol, XLogP of 5.20, 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-methylsulfanylphenyl)phenyl]-1,3-dioxol-2-yl]piperidin-1-yl]butan-1-amine is sourced from PubChem (CID 68968772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).