[2-[[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazol-6-yl] methyl carbonate

C24H28FN3O6 — CID 87201781

IUPAC[2-[[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazol-6-yl] methyl carbonate
SMILESCOC(=O)Oc1ccc2nc(NC3CCN(Cc4ccc(OC)c(OCCF)c4)CC3)oc2c1
InChIInChI=1S/C24H28FN3O6/c1-30-20-6-3-16(13-22(20)32-12-9-25)15-28-10-7-17(8-11-28)26-23-27-19-5-4-18(14-21(19)34-23)33-24(29)31-2/h3-6,13-14,17H,7-12,15H2,1-2H3,(H,26,27)
InChIKeyLNBKZEBMAWJTDU-UHFFFAOYSA-N
MW473.50 g/mol
LogP4.41
Rot. Bonds9

About [2-[[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazol-6-yl] methyl carbonate

[2-[[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazol-6-yl] methyl carbonate (PubChem CID 87201781) has the molecular formula C24H28FN3O6 and a molecular weight of 473.50 g/mol. Its IUPAC name is [2-[[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazol-6-yl] methyl carbonate.

Molecular Properties

Compound Name[2-[[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazol-6-yl] methyl carbonate
PubChem CID87201781
Molecular FormulaC24H28FN3O6
Molecular Weight473.50 g/mol
Exact Mass473.20
IUPAC Name[2-[[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazol-6-yl] methyl carbonate
SMILESCOC(=O)Oc1ccc2nc(NC3CCN(Cc4ccc(OC)c(OCCF)c4)CC3)oc2c1
InChIInChI=1S/C24H28FN3O6/c1-30-20-6-3-16(13-22(20)32-12-9-25)15-28-10-7-17(8-11-28)26-23-27-19-5-4-18(14-21(19)34-23)33-24(29)31-2/h3-6,13-14,17H,7-12,15H2,1-2H3,(H,26,27)
InChIKeyLNBKZEBMAWJTDU-UHFFFAOYSA-N
XLogP4.41
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-carboxylic acid
CID 87201759
methyl 2-[[1-[[4-fluoro-3-(2-fluoroethoxy)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxylate
CID 87543116
2-[[1-[[3-(2-fluoroethoxy)-4-methylphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxylic acid
CID 87542892
[2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-4-yl] hydrogen carbonate
CID 66912330
N-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 141184288
N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine
CID 46882579
N-benzyl-2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxamide
CID 68700261
6-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
CID 46882226
N-[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]-6-morpholin-4-ylpyridin-3-amine
CID 24826792
N-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
CID 24740862
2-[[2-[[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]oxy]acetamide
CID 66912229
methyl 5-[[1-[(4-methoxy-3-propoxyphenyl)methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate
CID 67402144

Frequently Asked Questions

What is the IUPAC name of [2-[[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazol-6-yl] methyl carbonate?
The IUPAC name of [2-[[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazol-6-yl] methyl carbonate (CID 87201781) is [2-[[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazol-6-yl] methyl carbonate.
What is the SMILES notation for [2-[[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazol-6-yl] methyl carbonate?
The canonical SMILES for [2-[[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazol-6-yl] methyl carbonate is COC(=O)Oc1ccc2nc(NC3CCN(Cc4ccc(OC)c(OCCF)c4)CC3)oc2c1.
What is the InChIKey of [2-[[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazol-6-yl] methyl carbonate?
The InChIKey is LNBKZEBMAWJTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O6/c1-30-20-6-3-16(13-22(20)32-12-9-25)15-28-10-7-17(8-11-28)26-23-27-19-5-4-18(14-21(19)34-23)33-24(29)31-2/h3-6,13-14,17H,7-12,15H2,1-2H3,(H,26,27).
What are the key properties of [2-[[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazol-6-yl] methyl carbonate?
[2-[[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazol-6-yl] methyl carbonate has a molecular weight of 473.50 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazol-6-yl] methyl carbonate is sourced from PubChem (CID 87201781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).