2-[4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]ethanol

C21H25FN4O3 — CID 45238808

IUPAC2-[4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]ethanol
SMILESCOc1ccc(CN2CCN(Cc3ccc4nonc4c3)CC2CCO)c(F)c1
InChIInChI=1S/C21H25FN4O3/c1-28-18-4-3-16(19(22)11-18)13-26-8-7-25(14-17(26)6-9-27)12-15-2-5-20-21(10-15)24-29-23-20/h2-5,10-11,17,27H,6-9,12-14H2,1H3
InChIKeyPZBYUTWNEOYJLC-UHFFFAOYSA-N
MW400.45 g/mol
LogP2.44
Rot. Bonds7

About 2-[4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]ethanol

2-[4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]ethanol (PubChem CID 45238808) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is 2-[4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]ethanol
PubChem CID45238808
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Name2-[4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]ethanol
SMILESCOc1ccc(CN2CCN(Cc3ccc4nonc4c3)CC2CCO)c(F)c1
InChIInChI=1S/C21H25FN4O3/c1-28-18-4-3-16(19(22)11-18)13-26-8-7-25(14-17(26)6-9-27)12-15-2-5-20-21(10-15)24-29-23-20/h2-5,10-11,17,27H,6-9,12-14H2,1H3
InChIKeyPZBYUTWNEOYJLC-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

Analyze 2-[4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]ethanol with MolForge

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Related Compounds

2-[4-(2,1,3-Benzoxadiazol-4-ylmethyl)-1-(4-methoxy-2,3-dimethylbenzyl)piperazin-2-yl]ethanol
CID 16191051
2-[4-(2,1,3-Benzoxadiazol-4-ylmethyl)-1-(4-ethoxybenzyl)piperazin-2-yl]ethanol
CID 16191053
5-[3-[4-[2-(4-Fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]propoxy]-2,1,3-benzoxadiazole;hydrochloride
CID 44528917
2-[4-(2,1,3-Benzoxadiazol-4-ylmethyl)-1-(2-ethoxybenzyl)piperazin-2-yl]ethanol
CID 16188380
2-[4-(2,1,3-Benzoxadiazol-4-ylmethyl)-1-(3-methoxybenzyl)piperazin-2-yl]ethanol
CID 16189170
[1-(2,1,3-Benzothiadiazol-5-ylmethyl)-4-(4-methoxybenzyl)piperidin-4-yl]methanol
CID 16189875
4-(2,1,3-Benzoxadiazol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 56909611
1-(3-{[(2,1,3-Benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}phenoxy)-3-(4-morpholinyl)-2-propanol
CID 45194263
(2,1,3-Benzoxadiazol-4-ylmethyl)ethyl({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)amine
CID 45203077
1-(2-{[(2,1,3-Benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}phenoxy)-3-(1-piperidinyl)-2-propanol
CID 45229072
2-[4-(2,1,3-Benzoxadiazol-4-ylmethyl)-1-(2-fluoro-4-methoxybenzyl)-2-piperazinyl]ethanol
CID 45216833
(2,1,3-Benzoxadiazol-5-ylmethyl)cyclopropyl(2-ethoxybenzyl)amine
CID 46982305

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]ethanol (CID 45238808) is 2-[4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]ethanol is COc1ccc(CN2CCN(Cc3ccc4nonc4c3)CC2CCO)c(F)c1.
What is the InChIKey of 2-[4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]ethanol?
The InChIKey is PZBYUTWNEOYJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3/c1-28-18-4-3-16(19(22)11-18)13-26-8-7-25(14-17(26)6-9-27)12-15-2-5-20-21(10-15)24-29-23-20/h2-5,10-11,17,27H,6-9,12-14H2,1H3.
What are the key properties of 2-[4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]ethanol?
2-[4-(2,1,3-benzoxadiazol-5-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-5-ylmethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 45238808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).