1-(4-methoxyphenyl)-4-[2,4,6,7-tetramethyl-2-(pyrrolidin-1-ylmethyl)-3H-1-benzofuran-5-yl]piperazine

C28H39N3O2 — CID 59485089

IUPAC1-(4-methoxyphenyl)-4-[2,4,6,7-tetramethyl-2-(pyrrolidin-1-ylmethyl)-3H-1-benzofuran-5-yl]piperazine
SMILESCOc1ccc(N2CCN(c3c(C)c(C)c4c(c3C)CC(C)(CN3CCCC3)O4)CC2)cc1
InChIInChI=1S/C28H39N3O2/c1-20-21(2)27-25(18-28(4,33-27)19-29-12-6-7-13-29)22(3)26(20)31-16-14-30(15-17-31)23-8-10-24(32-5)11-9-23/h8-11H,6-7,12-19H2,1-5H3
InChIKeyVLTOUMDFYRYMKJ-UHFFFAOYSA-N
MW449.64 g/mol
LogP4.74
Rot. Bonds5

About 1-(4-methoxyphenyl)-4-[2,4,6,7-tetramethyl-2-(pyrrolidin-1-ylmethyl)-3H-1-benzofuran-5-yl]piperazine

1-(4-methoxyphenyl)-4-[2,4,6,7-tetramethyl-2-(pyrrolidin-1-ylmethyl)-3H-1-benzofuran-5-yl]piperazine (PubChem CID 59485089) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-[2,4,6,7-tetramethyl-2-(pyrrolidin-1-ylmethyl)-3H-1-benzofuran-5-yl]piperazine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-[2,4,6,7-tetramethyl-2-(pyrrolidin-1-ylmethyl)-3H-1-benzofuran-5-yl]piperazine
PubChem CID59485089
Molecular FormulaC28H39N3O2
Molecular Weight449.64 g/mol
Exact Mass449.30
IUPAC Name1-(4-methoxyphenyl)-4-[2,4,6,7-tetramethyl-2-(pyrrolidin-1-ylmethyl)-3H-1-benzofuran-5-yl]piperazine
SMILESCOc1ccc(N2CCN(c3c(C)c(C)c4c(c3C)CC(C)(CN3CCCC3)O4)CC2)cc1
InChIInChI=1S/C28H39N3O2/c1-20-21(2)27-25(18-28(4,33-27)19-29-12-6-7-13-29)22(3)26(20)31-16-14-30(15-17-31)23-8-10-24(32-5)11-9-23/h8-11H,6-7,12-19H2,1-5H3
InChIKeyVLTOUMDFYRYMKJ-UHFFFAOYSA-N
XLogP4.74
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.64
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-[2,4,6,7-tetramethyl-2-(pyrrolidin-1-ylmethyl)-3H-1-benzofuran-5-yl]piperazine?
The IUPAC name of 1-(4-methoxyphenyl)-4-[2,4,6,7-tetramethyl-2-(pyrrolidin-1-ylmethyl)-3H-1-benzofuran-5-yl]piperazine (CID 59485089) is 1-(4-methoxyphenyl)-4-[2,4,6,7-tetramethyl-2-(pyrrolidin-1-ylmethyl)-3H-1-benzofuran-5-yl]piperazine.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-[2,4,6,7-tetramethyl-2-(pyrrolidin-1-ylmethyl)-3H-1-benzofuran-5-yl]piperazine?
The canonical SMILES for 1-(4-methoxyphenyl)-4-[2,4,6,7-tetramethyl-2-(pyrrolidin-1-ylmethyl)-3H-1-benzofuran-5-yl]piperazine is COc1ccc(N2CCN(c3c(C)c(C)c4c(c3C)CC(C)(CN3CCCC3)O4)CC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-4-[2,4,6,7-tetramethyl-2-(pyrrolidin-1-ylmethyl)-3H-1-benzofuran-5-yl]piperazine?
The InChIKey is VLTOUMDFYRYMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-20-21(2)27-25(18-28(4,33-27)19-29-12-6-7-13-29)22(3)26(20)31-16-14-30(15-17-31)23-8-10-24(32-5)11-9-23/h8-11H,6-7,12-19H2,1-5H3.
What are the key properties of 1-(4-methoxyphenyl)-4-[2,4,6,7-tetramethyl-2-(pyrrolidin-1-ylmethyl)-3H-1-benzofuran-5-yl]piperazine?
1-(4-methoxyphenyl)-4-[2,4,6,7-tetramethyl-2-(pyrrolidin-1-ylmethyl)-3H-1-benzofuran-5-yl]piperazine has a molecular weight of 449.64 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-4-[2,4,6,7-tetramethyl-2-(pyrrolidin-1-ylmethyl)-3H-1-benzofuran-5-yl]piperazine is sourced from PubChem (CID 59485089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).