2-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzoxazole

C16H22N2O — CID 22989639

IUPAC2-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzoxazole
SMILESCC1CCN(CCCc2nc3ccccc3o2)CC1
InChIInChI=1S/C16H22N2O/c1-13-8-11-18(12-9-13)10-4-7-16-17-14-5-2-3-6-15(14)19-16/h2-3,5-6,13H,4,7-12H2,1H3
InChIKeySCJGHPNPJZFSBH-UHFFFAOYSA-N
MW258.37 g/mol
LogP3.49
Rot. Bonds4

About 2-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzoxazole

2-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzoxazole (PubChem CID 22989639) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 2-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzoxazole
PubChem CID22989639
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name2-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzoxazole
SMILESCC1CCN(CCCc2nc3ccccc3o2)CC1
InChIInChI=1S/C16H22N2O/c1-13-8-11-18(12-9-13)10-4-7-16-17-14-5-2-3-6-15(14)19-16/h2-3,5-6,13H,4,7-12H2,1H3
InChIKeySCJGHPNPJZFSBH-UHFFFAOYSA-N
XLogP3.49
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzoxazole?
The IUPAC name of 2-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzoxazole (CID 22989639) is 2-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzoxazole is CC1CCN(CCCc2nc3ccccc3o2)CC1.
What is the InChIKey of 2-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzoxazole?
The InChIKey is SCJGHPNPJZFSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-13-8-11-18(12-9-13)10-4-7-16-17-14-5-2-3-6-15(14)19-16/h2-3,5-6,13H,4,7-12H2,1H3.
What are the key properties of 2-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzoxazole?
2-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzoxazole has a molecular weight of 258.37 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylpiperidin-1-yl)propyl]-1,3-benzoxazole is sourced from PubChem (CID 22989639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).