6-bromo-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one

C14H17BrN2O2 — CID 36698782

IUPAC6-bromo-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one
SMILESCC1CCN(Cn2c(=O)oc3cc(Br)ccc32)CC1
InChIInChI=1S/C14H17BrN2O2/c1-10-4-6-16(7-5-10)9-17-12-3-2-11(15)8-13(12)19-14(17)18/h2-3,8,10H,4-7,9H2,1H3
InChIKeyHTZVJESTTJSJJN-UHFFFAOYSA-N
MW325.21 g/mol
LogP3.05
Rot. Bonds2

About 6-bromo-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one

6-bromo-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one (PubChem CID 36698782) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is 6-bromo-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-bromo-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one
PubChem CID36698782
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name6-bromo-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one
SMILESCC1CCN(Cn2c(=O)oc3cc(Br)ccc32)CC1
InChIInChI=1S/C14H17BrN2O2/c1-10-4-6-16(7-5-10)9-17-12-3-2-11(15)8-13(12)19-14(17)18/h2-3,8,10H,4-7,9H2,1H3
InChIKeyHTZVJESTTJSJJN-UHFFFAOYSA-N
XLogP3.05
TPSA38.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[Benzyl(methyl)amino]propyl]-6-bromo-1,3-benzoxazol-2-one
CID 118731568
US10226452, Example 7
CID 92131182
3-Benzyl-6-bromo-3H-benzooxazol-2-one
CID 838494
6-Bromo-3-methyl-1,3-benzoxazol-2(3H)-one
CID 379590
6-Bromo-3-[3-(1,3-dihydroisoindol-2-yl)propyl]-1,3-benzoxazol-2-one
CID 118731579
6-Bromo-3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one
CID 59630009
2(3H)-Benzoxazolone, 3-((4-(phenylmethyl)-1-piperidinyl)methyl)-
CID 3064521
3-{[benzyl(methyl)amino]methyl}-1,3-benzoxazol-2(3H)-one
CID 1400736
6-Bromo-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-1,3-benzoxazol-2-one
CID 45886522
6-Bromo-3-[[cyclopentylmethyl(cyclopropyl)amino]methyl]-1,3-benzoxazol-2-one
CID 90675972
4-bromo-2-oxo-N-(4-phenylbutyl)-1,3-benzoxazole-3-carboxamide
CID 127038353
3-{[cyclohexyl(methyl)amino]methyl}-1,3-benzoxazol-2(3H)-one
CID 541911

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 6-bromo-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one (CID 36698782) is 6-bromo-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-bromo-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 6-bromo-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one is CC1CCN(Cn2c(=O)oc3cc(Br)ccc32)CC1.
What is the InChIKey of 6-bromo-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one?
The InChIKey is HTZVJESTTJSJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c1-10-4-6-16(7-5-10)9-17-12-3-2-11(15)8-13(12)19-14(17)18/h2-3,8,10H,4-7,9H2,1H3.
What are the key properties of 6-bromo-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one?
6-bromo-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one has a molecular weight of 325.21 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 36698782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).