4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-1-ium

C19H22NO2+ — CID 169055248

IUPAC4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-1-ium
SMILESc1ccc(C2COc3c(cccc3C3CC[NH2+]CC3)O2)cc1
InChIInChI=1S/C19H21NO2/c1-2-5-15(6-3-1)18-13-21-19-16(7-4-8-17(19)22-18)14-9-11-20-12-10-14/h1-8,14,18,20H,9-13H2/p+1
InChIKeySVLQCZNZZNVWPP-UHFFFAOYSA-O
MW296.39 g/mol
LogP2.64
Rot. Bonds2

About 4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-1-ium

4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-1-ium (PubChem CID 169055248) has the molecular formula C19H22NO2+ and a molecular weight of 296.39 g/mol. Its IUPAC name is 4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-1-ium.

Molecular Properties

Compound Name4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-1-ium
PubChem CID169055248
Molecular FormulaC19H22NO2+
Molecular Weight296.39 g/mol
Exact Mass296.16
IUPAC Name4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-1-ium
SMILESc1ccc(C2COc3c(cccc3C3CC[NH2+]CC3)O2)cc1
InChIInChI=1S/C19H21NO2/c1-2-5-15(6-3-1)18-13-21-19-16(7-4-8-17(19)22-18)14-9-11-20-12-10-14/h1-8,14,18,20H,9-13H2/p+1
InChIKeySVLQCZNZZNVWPP-UHFFFAOYSA-O
XLogP2.64
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-1-ium?
The IUPAC name of 4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-1-ium (CID 169055248) is 4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-1-ium.
What is the SMILES notation for 4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-1-ium?
The canonical SMILES for 4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-1-ium is c1ccc(C2COc3c(cccc3C3CC[NH2+]CC3)O2)cc1.
What is the InChIKey of 4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-1-ium?
The InChIKey is SVLQCZNZZNVWPP-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21NO2/c1-2-5-15(6-3-1)18-13-21-19-16(7-4-8-17(19)22-18)14-9-11-20-12-10-14/h1-8,14,18,20H,9-13H2/p+1.
What are the key properties of 4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-1-ium?
4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-1-ium has a molecular weight of 296.39 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-1-ium is sourced from PubChem (CID 169055248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).