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

C22H28N4O2 — CID 45182539

IUPAC2-[4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(3-phenylpropyl)piperazin-2-yl]ethanol
SMILESOCCC1CN(Cc2ccc3nonc3c2)CCN1CCCc1ccccc1
InChIInChI=1S/C22H28N4O2/c27-14-10-20-17-25(16-19-8-9-21-22(15-19)24-28-23-21)12-13-26(20)11-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-9,15,20,27H,4,7,10-14,16-17H2
InChIKeyXUYSSIKSRHIGFI-UHFFFAOYSA-N
MW380.49 g/mol
LogP2.72
Rot. Bonds8

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

2-[4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(3-phenylpropyl)piperazin-2-yl]ethanol (PubChem CID 45182539) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 2-[4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(3-phenylpropyl)piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(3-phenylpropyl)piperazin-2-yl]ethanol
PubChem CID45182539
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name2-[4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(3-phenylpropyl)piperazin-2-yl]ethanol
SMILESOCCC1CN(Cc2ccc3nonc3c2)CCN1CCCc1ccccc1
InChIInChI=1S/C22H28N4O2/c27-14-10-20-17-25(16-19-8-9-21-22(15-19)24-28-23-21)12-13-26(20)11-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-9,15,20,27H,4,7,10-14,16-17H2
InChIKeyXUYSSIKSRHIGFI-UHFFFAOYSA-N
XLogP2.72
TPSA65.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-phenylpropyl)piperazin-2-yl]ethanol
CID 45192797
2-[(2R)-4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol
CID 51636669
4-[[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl]-2-methoxyphenol
CID 45246871
2-[4-[(4-ethynylphenyl)methyl]-1-(3-phenylpropyl)piperazin-2-yl]ethanol
CID 23723883
2-[(2R)-4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 98586619
2-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1-(3-phenylpropyl)piperazin-2-yl]ethanol
CID 45243889
2-[4-[(5-methylfuran-2-yl)methyl]-1-(3-phenylpropyl)piperazin-2-yl]ethanol
CID 45193506
2-[(2R)-1-(2-phenylethyl)-4-[(3-pyrazol-1-ylphenyl)methyl]piperazin-2-yl]ethanol
CID 30852850
2-[4-[(2,4-difluorophenyl)methyl]-1-(3-phenylpropyl)piperazin-2-yl]ethanol
CID 56707189
4-chloro-2-[[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl]phenol
CID 45219951
2-[4-[(2-aminopyrimidin-5-yl)methyl]-1-(2-phenylethyl)piperazin-2-yl]ethanol
CID 45172266
2-[4-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-1-(3-phenylpropyl)piperazin-2-yl]ethanol
CID 45172721

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(3-phenylpropyl)piperazin-2-yl]ethanol?
The IUPAC name of 2-[4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(3-phenylpropyl)piperazin-2-yl]ethanol (CID 45182539) is 2-[4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(3-phenylpropyl)piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(3-phenylpropyl)piperazin-2-yl]ethanol?
The canonical SMILES for 2-[4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(3-phenylpropyl)piperazin-2-yl]ethanol is OCCC1CN(Cc2ccc3nonc3c2)CCN1CCCc1ccccc1.
What is the InChIKey of 2-[4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(3-phenylpropyl)piperazin-2-yl]ethanol?
The InChIKey is XUYSSIKSRHIGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c27-14-10-20-17-25(16-19-8-9-21-22(15-19)24-28-23-21)12-13-26(20)11-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-9,15,20,27H,4,7,10-14,16-17H2.
What are the key properties of 2-[4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(3-phenylpropyl)piperazin-2-yl]ethanol?
2-[4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(3-phenylpropyl)piperazin-2-yl]ethanol has a molecular weight of 380.49 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(3-phenylpropyl)piperazin-2-yl]ethanol is sourced from PubChem (CID 45182539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).