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

C22H28N4O3 — CID 98586619

IUPAC2-[(2R)-4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
SMILESCCOc1ccccc1CN1CCN(Cc2ccc3nonc3c2)C[C@H]1CCO
InChIInChI=1S/C22H28N4O3/c1-2-28-22-6-4-3-5-18(22)15-26-11-10-25(16-19(26)9-12-27)14-17-7-8-20-21(13-17)24-29-23-20/h3-8,13,19,27H,2,9-12,14-16H2,1H3/t19-/m1/s1
InChIKeyIAPFIJRCZJPIPO-LJQANCHMSA-N
MW396.49 g/mol
LogP2.69
Rot. Bonds8

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

2-[(2R)-4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol (PubChem CID 98586619) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[(2R)-4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2R)-4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
PubChem CID98586619
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name2-[(2R)-4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
SMILESCCOc1ccccc1CN1CCN(Cc2ccc3nonc3c2)C[C@H]1CCO
InChIInChI=1S/C22H28N4O3/c1-2-28-22-6-4-3-5-18(22)15-26-11-10-25(16-19(26)9-12-27)14-17-7-8-20-21(13-17)24-29-23-20/h3-8,13,19,27H,2,9-12,14-16H2,1H3/t19-/m1/s1
InChIKeyIAPFIJRCZJPIPO-LJQANCHMSA-N
XLogP2.69
TPSA74.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[(2R)-4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol (CID 98586619) is 2-[(2R)-4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2R)-4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2R)-4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol is CCOc1ccccc1CN1CCN(Cc2ccc3nonc3c2)C[C@H]1CCO.
What is the InChIKey of 2-[(2R)-4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol?
The InChIKey is IAPFIJRCZJPIPO-LJQANCHMSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-2-28-22-6-4-3-5-18(22)15-26-11-10-25(16-19(26)9-12-27)14-17-7-8-20-21(13-17)24-29-23-20/h3-8,13,19,27H,2,9-12,14-16H2,1H3/t19-/m1/s1.
What are the key properties of 2-[(2R)-4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol?
2-[(2R)-4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol has a molecular weight of 396.49 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 98586619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).