1-[(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylpiperazine

C18H28N2O — CID 162661818

IUPAC1-[(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylpiperazine
SMILESCN1CCN(CC2Cc3cc(C(C)(C)C)ccc3O2)CC1
InChIInChI=1S/C18H28N2O/c1-18(2,3)15-5-6-17-14(11-15)12-16(21-17)13-20-9-7-19(4)8-10-20/h5-6,11,16H,7-10,12-13H2,1-4H3
InChIKeyVJQKOPBWWWUEIU-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.54
Rot. Bonds2

About 1-[(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylpiperazine

1-[(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylpiperazine (PubChem CID 162661818) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 1-[(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylpiperazine
PubChem CID162661818
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name1-[(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylpiperazine
SMILESCN1CCN(CC2Cc3cc(C(C)(C)C)ccc3O2)CC1
InChIInChI=1S/C18H28N2O/c1-18(2,3)15-5-6-17-14(11-15)12-16(21-17)13-20-9-7-19(4)8-10-20/h5-6,11,16H,7-10,12-13H2,1-4H3
InChIKeyVJQKOPBWWWUEIU-UHFFFAOYSA-N
XLogP2.54
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylpiperazine?
The IUPAC name of 1-[(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylpiperazine (CID 162661818) is 1-[(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylpiperazine?
The canonical SMILES for 1-[(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylpiperazine is CN1CCN(CC2Cc3cc(C(C)(C)C)ccc3O2)CC1.
What is the InChIKey of 1-[(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylpiperazine?
The InChIKey is VJQKOPBWWWUEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-18(2,3)15-5-6-17-14(11-15)12-16(21-17)13-20-9-7-19(4)8-10-20/h5-6,11,16H,7-10,12-13H2,1-4H3.
What are the key properties of 1-[(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylpiperazine?
1-[(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylpiperazine has a molecular weight of 288.44 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylpiperazine is sourced from PubChem (CID 162661818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).