3-methyl-5-(piperidin-3-ylmethyl)-1,3-benzoxazol-2-one

C14H18N2O2 — CID 82498141

IUPAC3-methyl-5-(piperidin-3-ylmethyl)-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(CC3CCCNC3)cc21
InChIInChI=1S/C14H18N2O2/c1-16-12-8-10(4-5-13(12)18-14(16)17)7-11-3-2-6-15-9-11/h4-5,8,11,15H,2-3,6-7,9H2,1H3
InChIKeyKIJMALGGCICIJM-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.67
Rot. Bonds2

About 3-methyl-5-(piperidin-3-ylmethyl)-1,3-benzoxazol-2-one

3-methyl-5-(piperidin-3-ylmethyl)-1,3-benzoxazol-2-one (PubChem CID 82498141) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-methyl-5-(piperidin-3-ylmethyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-5-(piperidin-3-ylmethyl)-1,3-benzoxazol-2-one
PubChem CID82498141
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3-methyl-5-(piperidin-3-ylmethyl)-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(CC3CCCNC3)cc21
InChIInChI=1S/C14H18N2O2/c1-16-12-8-10(4-5-13(12)18-14(16)17)7-11-3-2-6-15-9-11/h4-5,8,11,15H,2-3,6-7,9H2,1H3
InChIKeyKIJMALGGCICIJM-UHFFFAOYSA-N
XLogP1.67
TPSA47.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-dimethyl-5-(piperidin-3-ylmethyl)benzimidazol-2-one
CID 82500378
6-(azetidin-3-ylmethyl)-3-methyl-1,3-benzoxazol-2-one
CID 116925346
3-methyl-5-(2-piperidin-4-ylethyl)-1,3-benzoxazol-2-one
CID 116925717
5-[2-(1,4-diazepan-1-yl)ethyl]-3-methyl-1,3-benzoxazol-2-one
CID 98033822
4-methyl-6-(piperidin-3-ylmethyl)-3H-1,4-benzoxazin-2-one;hydrochloride
CID 68949647
4-methyl-7-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine
CID 117368648
1-methyl-3-[3-(piperidin-3-ylmethyl)phenyl]imidazol-2-one
CID 117431524
2-tert-butyl-5-(piperidin-3-ylmethyl)-1,3-benzoxazole
CID 117434079
3-[(3-ethyl-4-methylphenyl)methyl]piperidine
CID 84785651
(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylazanium
CID 143272906
3-methyl-2-oxo-N-(2-piperidin-3-ylethyl)-1,3-benzoxazole-6-sulfonamide;hydrochloride
CID 119979260
1-methyl-7-(piperidin-3-ylmethyl)-3,4-dihydro-2H-quinoline
CID 117363448

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(piperidin-3-ylmethyl)-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-5-(piperidin-3-ylmethyl)-1,3-benzoxazol-2-one (CID 82498141) is 3-methyl-5-(piperidin-3-ylmethyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-5-(piperidin-3-ylmethyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-5-(piperidin-3-ylmethyl)-1,3-benzoxazol-2-one is Cn1c(=O)oc2ccc(CC3CCCNC3)cc21.
What is the InChIKey of 3-methyl-5-(piperidin-3-ylmethyl)-1,3-benzoxazol-2-one?
The InChIKey is KIJMALGGCICIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-16-12-8-10(4-5-13(12)18-14(16)17)7-11-3-2-6-15-9-11/h4-5,8,11,15H,2-3,6-7,9H2,1H3.
What are the key properties of 3-methyl-5-(piperidin-3-ylmethyl)-1,3-benzoxazol-2-one?
3-methyl-5-(piperidin-3-ylmethyl)-1,3-benzoxazol-2-one has a molecular weight of 246.31 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(piperidin-3-ylmethyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 82498141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).