3-[2-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-2-yl]ethyl]phenol

C20H23N3O2 — CID 131907120

IUPAC3-[2-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-2-yl]ethyl]phenol
SMILESOc1cccc(CCC2CCCCN2Cc2cccc3nonc23)c1
InChIInChI=1S/C20H23N3O2/c24-18-8-3-5-15(13-18)10-11-17-7-1-2-12-23(17)14-16-6-4-9-19-20(16)22-25-21-19/h3-6,8-9,13,17,24H,1-2,7,10-12,14H2
InChIKeyPRPFGTLRWTVYAO-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.92
Rot. Bonds5

About 3-[2-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-2-yl]ethyl]phenol

3-[2-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-2-yl]ethyl]phenol (PubChem CID 131907120) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 3-[2-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-2-yl]ethyl]phenol.

Molecular Properties

Compound Name3-[2-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-2-yl]ethyl]phenol
PubChem CID131907120
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name3-[2-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-2-yl]ethyl]phenol
SMILESOc1cccc(CCC2CCCCN2Cc2cccc3nonc23)c1
InChIInChI=1S/C20H23N3O2/c24-18-8-3-5-15(13-18)10-11-17-7-1-2-12-23(17)14-16-6-4-9-19-20(16)22-25-21-19/h3-6,8-9,13,17,24H,1-2,7,10-12,14H2
InChIKeyPRPFGTLRWTVYAO-UHFFFAOYSA-N
XLogP3.92
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[(2R)-1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-2-yl]ethyl]phenol
CID 164641718
3-[2-[1-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]piperidin-2-yl]ethyl]phenol
CID 56914006
4-[[(2S)-2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile
CID 95706816
[(3S)-4-(2,1,3-benzoxadiazol-4-ylmethyl)morpholin-3-yl]methanol
CID 99936455
2-[1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-methylpiperazin-2-yl]ethanol
CID 166324463
3-[2-(1-methylpyrrolidin-2-yl)ethyl]phenol
CID 84673587
3-[2-[(2R)-1-[[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-2-yl]ethyl]phenol
CID 25453064
2-[(2R)-4-(2,1,3-benzoxadiazol-4-ylmethyl)-1-(cyclohexylmethyl)piperazin-2-yl]ethanol
CID 28786044
5-[[2-(2-phenylethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 56886725
4-[2-[(2S)-1-[(2-methyl-1H-imidazol-5-yl)methyl]piperidin-2-yl]ethyl]phenol
CID 99956649
3-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]phenol
CID 82979279
4-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2,1,3-benzoxadiazole
CID 56911032

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-2-yl]ethyl]phenol?
The IUPAC name of 3-[2-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-2-yl]ethyl]phenol (CID 131907120) is 3-[2-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-2-yl]ethyl]phenol.
What is the SMILES notation for 3-[2-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-2-yl]ethyl]phenol?
The canonical SMILES for 3-[2-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-2-yl]ethyl]phenol is Oc1cccc(CCC2CCCCN2Cc2cccc3nonc23)c1.
What is the InChIKey of 3-[2-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-2-yl]ethyl]phenol?
The InChIKey is PRPFGTLRWTVYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c24-18-8-3-5-15(13-18)10-11-17-7-1-2-12-23(17)14-16-6-4-9-19-20(16)22-25-21-19/h3-6,8-9,13,17,24H,1-2,7,10-12,14H2.
What are the key properties of 3-[2-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-2-yl]ethyl]phenol?
3-[2-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-2-yl]ethyl]phenol has a molecular weight of 337.42 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-2-yl]ethyl]phenol is sourced from PubChem (CID 131907120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).