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

C32H44Cl3N3O2 — CID 22110993

IUPAC2-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine;trihydrochloride
SMILESCc1c(C)c2c(c(C)c1N)CC(C)(CN1CCN(CCOC(c3ccccc3)c3ccccc3)CC1)O2.Cl.Cl.Cl
InChIInChI=1S/C32H41N3O2.3ClH/c1-23-24(2)30-28(25(3)29(23)33)21-32(4,37-30)22-35-17-15-34(16-18-35)19-20-36-31(26-11-7-5-8-12-26)27-13-9-6-10-14-27;;;/h5-14,31H,15-22,33H2,1-4H3;3*1H
InChIKeyOLDOHPYBJZIJDL-UHFFFAOYSA-N
MW609.08 g/mol
LogP6.58
Rot. Bonds8

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

2-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine;trihydrochloride (PubChem CID 22110993) has the molecular formula C32H44Cl3N3O2 and a molecular weight of 609.08 g/mol. Its IUPAC name is 2-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine;trihydrochloride.

Molecular Properties

Compound Name2-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine;trihydrochloride
PubChem CID22110993
Molecular FormulaC32H44Cl3N3O2
Molecular Weight609.08 g/mol
Exact Mass607.25
IUPAC Name2-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine;trihydrochloride
SMILESCc1c(C)c2c(c(C)c1N)CC(C)(CN1CCN(CCOC(c3ccccc3)c3ccccc3)CC1)O2.Cl.Cl.Cl
InChIInChI=1S/C32H41N3O2.3ClH/c1-23-24(2)30-28(25(3)29(23)33)21-32(4,37-30)22-35-17-15-34(16-18-35)19-20-36-31(26-11-7-5-8-12-26)27-13-9-6-10-14-27;;;/h5-14,31H,15-22,33H2,1-4H3;3*1H
InChIKeyOLDOHPYBJZIJDL-UHFFFAOYSA-N
XLogP6.58
TPSA50.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.08
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine;trihydrochloride?
The IUPAC name of 2-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine;trihydrochloride (CID 22110993) is 2-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine;trihydrochloride.
What is the SMILES notation for 2-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine;trihydrochloride?
The canonical SMILES for 2-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine;trihydrochloride is Cc1c(C)c2c(c(C)c1N)CC(C)(CN1CCN(CCOC(c3ccccc3)c3ccccc3)CC1)O2.Cl.Cl.Cl.
What is the InChIKey of 2-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine;trihydrochloride?
The InChIKey is OLDOHPYBJZIJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O2.3ClH/c1-23-24(2)30-28(25(3)29(23)33)21-32(4,37-30)22-35-17-15-34(16-18-35)19-20-36-31(26-11-7-5-8-12-26)27-13-9-6-10-14-27;;;/h5-14,31H,15-22,33H2,1-4H3;3*1H.
What are the key properties of 2-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine;trihydrochloride?
2-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine;trihydrochloride has a molecular weight of 609.08 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-benzhydryloxyethyl)piperazin-1-yl]methyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine;trihydrochloride is sourced from PubChem (CID 22110993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).