3-[(4-benzylpiperazin-1-yl)methyl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol

C25H34N2O2 — CID 10453256

IUPAC3-[(4-benzylpiperazin-1-yl)methyl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol
SMILESCc1c(C)c2c(c(C)c1O)C(CN1CCN(Cc3ccccc3)CC1)C(C)(C)O2
InChIInChI=1S/C25H34N2O2/c1-17-18(2)24-22(19(3)23(17)28)21(25(4,5)29-24)16-27-13-11-26(12-14-27)15-20-9-7-6-8-10-20/h6-10,21,28H,11-16H2,1-5H3
InChIKeyYGEZOQHLPXLULX-UHFFFAOYSA-N
MW394.56 g/mol
LogP4.39
Rot. Bonds4

About 3-[(4-benzylpiperazin-1-yl)methyl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol

3-[(4-benzylpiperazin-1-yl)methyl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol (PubChem CID 10453256) has the molecular formula C25H34N2O2 and a molecular weight of 394.56 g/mol. Its IUPAC name is 3-[(4-benzylpiperazin-1-yl)methyl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol.

Molecular Properties

Compound Name3-[(4-benzylpiperazin-1-yl)methyl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol
PubChem CID10453256
Molecular FormulaC25H34N2O2
Molecular Weight394.56 g/mol
Exact Mass394.26
IUPAC Name3-[(4-benzylpiperazin-1-yl)methyl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol
SMILESCc1c(C)c2c(c(C)c1O)C(CN1CCN(Cc3ccccc3)CC1)C(C)(C)O2
InChIInChI=1S/C25H34N2O2/c1-17-18(2)24-22(19(3)23(17)28)21(25(4,5)29-24)16-27-13-11-26(12-14-27)15-20-9-7-6-8-10-20/h6-10,21,28H,11-16H2,1-5H3
InChIKeyYGEZOQHLPXLULX-UHFFFAOYSA-N
XLogP4.39
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzylpiperazin-1-yl)methyl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol?
The IUPAC name of 3-[(4-benzylpiperazin-1-yl)methyl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol (CID 10453256) is 3-[(4-benzylpiperazin-1-yl)methyl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol.
What is the SMILES notation for 3-[(4-benzylpiperazin-1-yl)methyl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol?
The canonical SMILES for 3-[(4-benzylpiperazin-1-yl)methyl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol is Cc1c(C)c2c(c(C)c1O)C(CN1CCN(Cc3ccccc3)CC1)C(C)(C)O2.
What is the InChIKey of 3-[(4-benzylpiperazin-1-yl)methyl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol?
The InChIKey is YGEZOQHLPXLULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O2/c1-17-18(2)24-22(19(3)23(17)28)21(25(4,5)29-24)16-27-13-11-26(12-14-27)15-20-9-7-6-8-10-20/h6-10,21,28H,11-16H2,1-5H3.
What are the key properties of 3-[(4-benzylpiperazin-1-yl)methyl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol?
3-[(4-benzylpiperazin-1-yl)methyl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol has a molecular weight of 394.56 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzylpiperazin-1-yl)methyl]-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ol is sourced from PubChem (CID 10453256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).