2-[1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-methylpiperazin-2-yl]ethanol

C14H20N4O2 — CID 166324463

IUPAC2-[1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-methylpiperazin-2-yl]ethanol
SMILESCN1CCN(Cc2cccc3nonc23)C(CCO)C1
InChIInChI=1S/C14H20N4O2/c1-17-6-7-18(12(10-17)5-8-19)9-11-3-2-4-13-14(11)16-20-15-13/h2-4,12,19H,5-10H2,1H3
InChIKeyBKXRJLPOJLWUOO-UHFFFAOYSA-N
MW276.34 g/mol
LogP0.72
Rot. Bonds4

About 2-[1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-methylpiperazin-2-yl]ethanol

2-[1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-methylpiperazin-2-yl]ethanol (PubChem CID 166324463) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-[1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-methylpiperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-methylpiperazin-2-yl]ethanol
PubChem CID166324463
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name2-[1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-methylpiperazin-2-yl]ethanol
SMILESCN1CCN(Cc2cccc3nonc23)C(CCO)C1
InChIInChI=1S/C14H20N4O2/c1-17-6-7-18(12(10-17)5-8-19)9-11-3-2-4-13-14(11)16-20-15-13/h2-4,12,19H,5-10H2,1H3
InChIKeyBKXRJLPOJLWUOO-UHFFFAOYSA-N
XLogP0.72
TPSA65.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol
CID 45193283
2-[(2R)-4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(cyclohexylmethyl)piperazin-2-yl]ethanol
CID 28786044
2-[(2S)-4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
CID 29023590
[(3S)-4-(2,1,3-benzoxadiazol-4-ylmethyl)morpholin-3-yl]methanol
CID 99936455
3-[2-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-2-yl]ethyl]phenol
CID 131907120
2-[(2R)-4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 98586619
[(3R,4S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
CID 72928279
[(1S,5S)-6-(2,1,3-benzoxadiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone
CID 133132355
2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]phenol
CID 80505653
4-[[(4R)-4-methylazocan-1-yl]methyl]-2,1,3-benzoxadiazole
CID 70887571
2-[(2R)-4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol
CID 51636669
(3S)-2-(2,1,3-benzoxadiazol-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 99951668

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-methylpiperazin-2-yl]ethanol?
The IUPAC name of 2-[1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-methylpiperazin-2-yl]ethanol (CID 166324463) is 2-[1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-methylpiperazin-2-yl]ethanol.
What is the SMILES notation for 2-[1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-methylpiperazin-2-yl]ethanol?
The canonical SMILES for 2-[1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-methylpiperazin-2-yl]ethanol is CN1CCN(Cc2cccc3nonc23)C(CCO)C1.
What is the InChIKey of 2-[1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-methylpiperazin-2-yl]ethanol?
The InChIKey is BKXRJLPOJLWUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-17-6-7-18(12(10-17)5-8-19)9-11-3-2-4-13-14(11)16-20-15-13/h2-4,12,19H,5-10H2,1H3.
What are the key properties of 2-[1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-methylpiperazin-2-yl]ethanol?
2-[1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-methylpiperazin-2-yl]ethanol has a molecular weight of 276.34 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-methylpiperazin-2-yl]ethanol is sourced from PubChem (CID 166324463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).