5-methyl-2-[2-(1-prop-2-enylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-one

C18H24N2O2 — CID 22068452

IUPAC5-methyl-2-[2-(1-prop-2-enylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-one
SMILESC=CCN1CCC(CCn2oc3ccc(C)cc3c2=O)CC1
InChIInChI=1S/C18H24N2O2/c1-3-9-19-10-6-15(7-11-19)8-12-20-18(21)16-13-14(2)4-5-17(16)22-20/h3-5,13,15H,1,6-12H2,2H3
InChIKeyIKQAFYJNWAUSHM-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.19
Rot. Bonds5

About 5-methyl-2-[2-(1-prop-2-enylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-one

5-methyl-2-[2-(1-prop-2-enylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-one (PubChem CID 22068452) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 5-methyl-2-[2-(1-prop-2-enylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-one.

Molecular Properties

Compound Name5-methyl-2-[2-(1-prop-2-enylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-one
PubChem CID22068452
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name5-methyl-2-[2-(1-prop-2-enylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-one
SMILESC=CCN1CCC(CCn2oc3ccc(C)cc3c2=O)CC1
InChIInChI=1S/C18H24N2O2/c1-3-9-19-10-6-15(7-11-19)8-12-20-18(21)16-13-14(2)4-5-17(16)22-20/h3-5,13,15H,1,6-12H2,2H3
InChIKeyIKQAFYJNWAUSHM-UHFFFAOYSA-N
XLogP3.19
TPSA38.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-Dihydroisoindol-2-yl-(2-hydroxy-5-propan-2-ylphenyl)methanone
CID 135228408
methyl (E)-6-(3-cyanophenyl)-6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)hex-5-enoate
CID 11849573
2-hydroxy-5-methyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide
CID 44289696
N-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]butyl]-2-hydroxy-5-methylbenzamide
CID 44289697
(E)-6-(3-cyanophenyl)-6-(2,3-dihydro-2,7-dimethyl-3-oxobenzo[d]isoxazol-5-yl)hex-5-enoic acid methyl ester
CID 44415139
[4-(Azepan-1-ylmethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 47078383
N,N-diethyl-1-(2-hydroxybenzoyl)piperidine-4-carboxamide
CID 51100226
2-[4-(5-ethyl-2-hydroxybenzoyl)piperazin-1-yl]-N,N-dimethylacetamide
CID 51102307
N,N-diethyl-2-[4-(5-ethyl-2-hydroxybenzoyl)piperazin-1-yl]acetamide
CID 51102311
2-(2,7-Diazaspiro[4.5]dec-2-ylcarbonyl)-4-methylphenol
CID 56756958
2-Octyl-1,2-benzoxazol-3-one
CID 57398502
2-[2-(3-Oxo-1,2-benzoxazol-2-yl)ethyl]-1,2-benzoxazol-3-one
CID 70681699

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[2-(1-prop-2-enylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-one?
The IUPAC name of 5-methyl-2-[2-(1-prop-2-enylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-one (CID 22068452) is 5-methyl-2-[2-(1-prop-2-enylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-one.
What is the SMILES notation for 5-methyl-2-[2-(1-prop-2-enylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-one?
The canonical SMILES for 5-methyl-2-[2-(1-prop-2-enylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-one is C=CCN1CCC(CCn2oc3ccc(C)cc3c2=O)CC1.
What is the InChIKey of 5-methyl-2-[2-(1-prop-2-enylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-one?
The InChIKey is IKQAFYJNWAUSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-3-9-19-10-6-15(7-11-19)8-12-20-18(21)16-13-14(2)4-5-17(16)22-20/h3-5,13,15H,1,6-12H2,2H3.
What are the key properties of 5-methyl-2-[2-(1-prop-2-enylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-one?
5-methyl-2-[2-(1-prop-2-enylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-one has a molecular weight of 300.40 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-(1-prop-2-enylpiperidin-4-yl)ethyl]-1,2-benzoxazol-3-one is sourced from PubChem (CID 22068452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).