4-methyl-6-(piperidin-3-ylmethyl)-3H-1,4-benzoxazin-2-one;hydrochloride

C15H21ClN2O2 — CID 68949647

IUPAC4-methyl-6-(piperidin-3-ylmethyl)-3H-1,4-benzoxazin-2-one;hydrochloride
SMILESCN1CC(=O)Oc2ccc(CC3CCCNC3)cc21.Cl
InChIInChI=1S/C15H20N2O2.ClH/c1-17-10-15(18)19-14-5-4-11(8-13(14)17)7-12-3-2-6-16-9-12;/h4-5,8,12,16H,2-3,6-7,9-10H2,1H3;1H
InChIKeyYBHDPLWNVGWPMN-UHFFFAOYSA-N
MW296.80 g/mol
LogP2.01
Rot. Bonds2

About 4-methyl-6-(piperidin-3-ylmethyl)-3H-1,4-benzoxazin-2-one;hydrochloride

4-methyl-6-(piperidin-3-ylmethyl)-3H-1,4-benzoxazin-2-one;hydrochloride (PubChem CID 68949647) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 4-methyl-6-(piperidin-3-ylmethyl)-3H-1,4-benzoxazin-2-one;hydrochloride.

Molecular Properties

Compound Name4-methyl-6-(piperidin-3-ylmethyl)-3H-1,4-benzoxazin-2-one;hydrochloride
PubChem CID68949647
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name4-methyl-6-(piperidin-3-ylmethyl)-3H-1,4-benzoxazin-2-one;hydrochloride
SMILESCN1CC(=O)Oc2ccc(CC3CCCNC3)cc21.Cl
InChIInChI=1S/C15H20N2O2.ClH/c1-17-10-15(18)19-14-5-4-11(8-13(14)17)7-12-3-2-6-16-9-12;/h4-5,8,12,16H,2-3,6-7,9-10H2,1H3;1H
InChIKeyYBHDPLWNVGWPMN-UHFFFAOYSA-N
XLogP2.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-methyl-5-(piperidin-3-ylmethyl)-1,3-benzoxazol-2-one
CID 82498141
4-methyl-7-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine
CID 117368648
1,3-dimethyl-5-(piperidin-3-ylmethyl)benzimidazol-2-one
CID 82500378
1-methyl-7-(piperidin-3-ylmethyl)-3,4-dihydro-2H-quinoline
CID 117363448
2-methyl-6-(piperidin-3-ylmethyl)-4-propyl-2,3-dihydro-1,4-benzoxazine
CID 82340228
6-(piperidin-3-ylmethyl)-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
CID 82340146
3-[(3-ethyl-4-methylphenyl)methyl]piperidine
CID 84785651
3-[(3,4-dimethoxyphenyl)methyl]piperidine;hydrochloride
CID 17039525
3-(2,3-dihydro-1-benzofuran-6-ylmethyl)piperidine
CID 84785524
3-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]methyl]piperidine
CID 117397213
1-methyl-3-[3-(piperidin-3-ylmethyl)phenyl]imidazol-2-one
CID 117431524
3-[(1-methylpyrrol-3-yl)methyl]piperidine
CID 82280682

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(piperidin-3-ylmethyl)-3H-1,4-benzoxazin-2-one;hydrochloride?
The IUPAC name of 4-methyl-6-(piperidin-3-ylmethyl)-3H-1,4-benzoxazin-2-one;hydrochloride (CID 68949647) is 4-methyl-6-(piperidin-3-ylmethyl)-3H-1,4-benzoxazin-2-one;hydrochloride.
What is the SMILES notation for 4-methyl-6-(piperidin-3-ylmethyl)-3H-1,4-benzoxazin-2-one;hydrochloride?
The canonical SMILES for 4-methyl-6-(piperidin-3-ylmethyl)-3H-1,4-benzoxazin-2-one;hydrochloride is CN1CC(=O)Oc2ccc(CC3CCCNC3)cc21.Cl.
What is the InChIKey of 4-methyl-6-(piperidin-3-ylmethyl)-3H-1,4-benzoxazin-2-one;hydrochloride?
The InChIKey is YBHDPLWNVGWPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2.ClH/c1-17-10-15(18)19-14-5-4-11(8-13(14)17)7-12-3-2-6-16-9-12;/h4-5,8,12,16H,2-3,6-7,9-10H2,1H3;1H.
What are the key properties of 4-methyl-6-(piperidin-3-ylmethyl)-3H-1,4-benzoxazin-2-one;hydrochloride?
4-methyl-6-(piperidin-3-ylmethyl)-3H-1,4-benzoxazin-2-one;hydrochloride has a molecular weight of 296.80 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(piperidin-3-ylmethyl)-3H-1,4-benzoxazin-2-one;hydrochloride is sourced from PubChem (CID 68949647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).