2-[4-(1,3-benzoxazol-2-yl)-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol

C22H27N3O3 — CID 56885912

IUPAC2-[4-(1,3-benzoxazol-2-yl)-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
SMILESCCOc1ccc(CN2CCN(c3nc4ccccc4o3)CC2CCO)cc1
InChIInChI=1S/C22H27N3O3/c1-2-27-19-9-7-17(8-10-19)15-24-12-13-25(16-18(24)11-14-26)22-23-20-5-3-4-6-21(20)28-22/h3-10,18,26H,2,11-16H2,1H3
InChIKeyKGQISAUFDBSRIU-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.30
Rot. Bonds7

About 2-[4-(1,3-benzoxazol-2-yl)-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol

2-[4-(1,3-benzoxazol-2-yl)-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol (PubChem CID 56885912) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-2-yl)-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-(1,3-benzoxazol-2-yl)-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
PubChem CID56885912
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name2-[4-(1,3-benzoxazol-2-yl)-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
SMILESCCOc1ccc(CN2CCN(c3nc4ccccc4o3)CC2CCO)cc1
InChIInChI=1S/C22H27N3O3/c1-2-27-19-9-7-17(8-10-19)15-24-12-13-25(16-18(24)11-14-26)22-23-20-5-3-4-6-21(20)28-22/h3-10,18,26H,2,11-16H2,1H3
InChIKeyKGQISAUFDBSRIU-UHFFFAOYSA-N
XLogP3.30
TPSA61.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(1,3-benzoxazol-2-yl)-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 70704805
2-[(2R)-4-(3-chloro-2-pyridinyl)-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 98769675
2-[(2S)-1-[(4-ethoxyphenyl)methyl]-4-[(1-ethylbenzimidazol-2-yl)methyl]piperazin-2-yl]ethanol
CID 29021709
2-[[(3S)-4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
CID 30733237
2-[(2S)-1-[(4-ethoxyphenyl)methyl]-4-[6-methyl-2-(methylamino)pyrimidin-4-yl]piperazin-2-yl]ethanol
CID 95875654
2-[4-(1,4-dithiepan-6-yl)-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45233527
2-[(2S)-4-(2,2-dimethylpropyl)-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 29026656
2-[(2R)-1-[(4-ethoxyphenyl)methyl]-4-(1H-pyrazol-5-ylmethyl)piperazin-2-yl]ethanol
CID 98587052
3-[[(3S)-4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]methyl]phenol
CID 29152620
2-[(2S)-4-(3-chloro-2-pyridinyl)-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 95861594
2-[(2R)-1-[(4-ethoxyphenyl)methyl]-4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperazin-2-yl]ethanol
CID 93233449
2-[1-(2,2-dimethylpropyl)-4-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45211012

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol (CID 56885912) is 2-[4-(1,3-benzoxazol-2-yl)-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[4-(1,3-benzoxazol-2-yl)-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[4-(1,3-benzoxazol-2-yl)-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol is CCOc1ccc(CN2CCN(c3nc4ccccc4o3)CC2CCO)cc1.
What is the InChIKey of 2-[4-(1,3-benzoxazol-2-yl)-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol?
The InChIKey is KGQISAUFDBSRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-2-27-19-9-7-17(8-10-19)15-24-12-13-25(16-18(24)11-14-26)22-23-20-5-3-4-6-21(20)28-22/h3-10,18,26H,2,11-16H2,1H3.
What are the key properties of 2-[4-(1,3-benzoxazol-2-yl)-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol?
2-[4-(1,3-benzoxazol-2-yl)-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol has a molecular weight of 381.48 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzoxazol-2-yl)-1-[(4-ethoxyphenyl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 56885912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).