1-phenyl-2-[4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]ethanol

C20H27N3O2 — CID 86902039

IUPAC1-phenyl-2-[4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]ethanol
SMILESOC(CN1CCN(Cc2noc3c2CCCC3)CC1)c1ccccc1
InChIInChI=1S/C20H27N3O2/c24-19(16-6-2-1-3-7-16)15-23-12-10-22(11-13-23)14-18-17-8-4-5-9-20(17)25-21-18/h1-3,6-7,19,24H,4-5,8-15H2
InChIKeyZWMKNGBOAUYZLW-UHFFFAOYSA-N
MW341.45 g/mol
LogP2.40
Rot. Bonds5

About 1-phenyl-2-[4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]ethanol

1-phenyl-2-[4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]ethanol (PubChem CID 86902039) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is 1-phenyl-2-[4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]ethanol.

Molecular Properties

Compound Name1-phenyl-2-[4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]ethanol
PubChem CID86902039
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name1-phenyl-2-[4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]ethanol
SMILESOC(CN1CCN(Cc2noc3c2CCCC3)CC1)c1ccccc1
InChIInChI=1S/C20H27N3O2/c24-19(16-6-2-1-3-7-16)15-23-12-10-22(11-13-23)14-18-17-8-4-5-9-20(17)25-21-18/h1-3,6-7,19,24H,4-5,8-15H2
InChIKeyZWMKNGBOAUYZLW-UHFFFAOYSA-N
XLogP2.40
TPSA52.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]ethanol?
The IUPAC name of 1-phenyl-2-[4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]ethanol (CID 86902039) is 1-phenyl-2-[4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]ethanol.
What is the SMILES notation for 1-phenyl-2-[4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]ethanol?
The canonical SMILES for 1-phenyl-2-[4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]ethanol is OC(CN1CCN(Cc2noc3c2CCCC3)CC1)c1ccccc1.
What is the InChIKey of 1-phenyl-2-[4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]ethanol?
The InChIKey is ZWMKNGBOAUYZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c24-19(16-6-2-1-3-7-16)15-23-12-10-22(11-13-23)14-18-17-8-4-5-9-20(17)25-21-18/h1-3,6-7,19,24H,4-5,8-15H2.
What are the key properties of 1-phenyl-2-[4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]ethanol?
1-phenyl-2-[4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]ethanol has a molecular weight of 341.45 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)piperazin-1-yl]ethanol is sourced from PubChem (CID 86902039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).