2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]ethanol

C21H25FN4O3 — CID 45216833

IUPAC2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]ethanol
SMILESCOc1ccc(CN2CCN(Cc3cccc4nonc34)CC2CCO)c(F)c1
InChIInChI=1S/C21H25FN4O3/c1-28-18-6-5-15(19(22)11-18)13-26-9-8-25(14-17(26)7-10-27)12-16-3-2-4-20-21(16)24-29-23-20/h2-6,11,17,27H,7-10,12-14H2,1H3
InChIKeyGESNMDXMYBCURD-UHFFFAOYSA-N
MW400.45 g/mol
LogP2.44
Rot. Bonds7

About 2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]ethanol

2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]ethanol (PubChem CID 45216833) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is 2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]ethanol
PubChem CID45216833
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Name2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]ethanol
SMILESCOc1ccc(CN2CCN(Cc3cccc4nonc34)CC2CCO)c(F)c1
InChIInChI=1S/C21H25FN4O3/c1-28-18-6-5-15(19(22)11-18)13-26-9-8-25(14-17(26)7-10-27)12-16-3-2-4-20-21(16)24-29-23-20/h2-6,11,17,27H,7-10,12-14H2,1H3
InChIKeyGESNMDXMYBCURD-UHFFFAOYSA-N
XLogP2.44
TPSA74.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]ethanol (CID 45216833) is 2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]ethanol is COc1ccc(CN2CCN(Cc3cccc4nonc34)CC2CCO)c(F)c1.
What is the InChIKey of 2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]ethanol?
The InChIKey is GESNMDXMYBCURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3/c1-28-18-6-5-15(19(22)11-18)13-26-9-8-25(14-17(26)7-10-27)12-16-3-2-4-20-21(16)24-29-23-20/h2-6,11,17,27H,7-10,12-14H2,1H3.
What are the key properties of 2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]ethanol?
2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]ethanol has a molecular weight of 400.45 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 45216833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).