3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazol-2-one

C21H24N2O2 — CID 25199440

IUPAC3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazol-2-one
SMILESCc1ccc(CN2CCC(Cn3c(=O)oc4ccccc43)CC2)cc1
InChIInChI=1S/C21H24N2O2/c1-16-6-8-17(9-7-16)14-22-12-10-18(11-13-22)15-23-19-4-2-3-5-20(19)25-21(23)24/h2-9,18H,10-15H2,1H3
InChIKeyUWUQHVIAGSHCBA-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.82
Rot. Bonds4

About 3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazol-2-one

3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazol-2-one (PubChem CID 25199440) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazol-2-one
PubChem CID25199440
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazol-2-one
SMILESCc1ccc(CN2CCC(Cn3c(=O)oc4ccccc43)CC2)cc1
InChIInChI=1S/C21H24N2O2/c1-16-6-8-17(9-7-16)14-22-12-10-18(11-13-22)15-23-19-4-2-3-5-20(19)25-21(23)24/h2-9,18H,10-15H2,1H3
InChIKeyUWUQHVIAGSHCBA-UHFFFAOYSA-N
XLogP3.82
TPSA38.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazol-2-one (CID 25199440) is 3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazol-2-one is Cc1ccc(CN2CCC(Cn3c(=O)oc4ccccc43)CC2)cc1.
What is the InChIKey of 3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazol-2-one?
The InChIKey is UWUQHVIAGSHCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-16-6-8-17(9-7-16)14-22-12-10-18(11-13-22)15-23-19-4-2-3-5-20(19)25-21(23)24/h2-9,18H,10-15H2,1H3.
What are the key properties of 3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazol-2-one?
3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazol-2-one has a molecular weight of 336.44 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 25199440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).