2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine

C24H33N3O2 — CID 22111107

IUPAC2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine
SMILESCOc1ccc(N2CCN(CC3(C)Cc4c(C)c(N)c(C)c(C)c4O3)CC2)cc1
InChIInChI=1S/C24H33N3O2/c1-16-17(2)23-21(18(3)22(16)25)14-24(4,29-23)15-26-10-12-27(13-11-26)19-6-8-20(28-5)9-7-19/h6-9H,10-15,25H2,1-5H3
InChIKeyPGIZWULJIJCWPM-UHFFFAOYSA-N
MW395.55 g/mol
LogP3.72
Rot. Bonds4

About 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine

2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine (PubChem CID 22111107) has the molecular formula C24H33N3O2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine
PubChem CID22111107
Molecular FormulaC24H33N3O2
Molecular Weight395.55 g/mol
Exact Mass395.26
IUPAC Name2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine
SMILESCOc1ccc(N2CCN(CC3(C)Cc4c(C)c(N)c(C)c(C)c4O3)CC2)cc1
InChIInChI=1S/C24H33N3O2/c1-16-17(2)23-21(18(3)22(16)25)14-24(4,29-23)15-26-10-12-27(13-11-26)19-6-8-20(28-5)9-7-19/h6-9H,10-15,25H2,1-5H3
InChIKeyPGIZWULJIJCWPM-UHFFFAOYSA-N
XLogP3.72
TPSA50.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine?
The IUPAC name of 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine (CID 22111107) is 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine is COc1ccc(N2CCN(CC3(C)Cc4c(C)c(N)c(C)c(C)c4O3)CC2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine?
The InChIKey is PGIZWULJIJCWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2/c1-16-17(2)23-21(18(3)22(16)25)14-24(4,29-23)15-26-10-12-27(13-11-26)19-6-8-20(28-5)9-7-19/h6-9H,10-15,25H2,1-5H3.
What are the key properties of 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine?
2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine has a molecular weight of 395.55 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine is sourced from PubChem (CID 22111107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).