2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide

C24H33N3O2+2 — CID 9126768

IUPAC2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
SMILESCCc1cccc(C)c1NC(=O)C[NH+]1CC[NH+](Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C24H31N3O2/c1-3-20-6-4-5-18(2)24(20)25-23(28)17-27-12-10-26(11-13-27)16-19-7-8-22-21(15-19)9-14-29-22/h4-8,15H,3,9-14,16-17H2,1-2H3,(H,25,28)/p+2
InChIKeyQWTRQBANIQXQDY-UHFFFAOYSA-P
MW395.55 g/mol
LogP0.41
Rot. Bonds6

About 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide

2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide (PubChem CID 9126768) has the molecular formula C24H33N3O2+2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
PubChem CID9126768
Molecular FormulaC24H33N3O2+2
Molecular Weight395.55 g/mol
Exact Mass395.26
IUPAC Name2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
SMILESCCc1cccc(C)c1NC(=O)C[NH+]1CC[NH+](Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C24H31N3O2/c1-3-20-6-4-5-18(2)24(20)25-23(28)17-27-12-10-26(11-13-27)16-19-7-8-22-21(15-19)9-14-29-22/h4-8,15H,3,9-14,16-17H2,1-2H3,(H,25,28)/p+2
InChIKeyQWTRQBANIQXQDY-UHFFFAOYSA-P
XLogP0.41
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 9126593
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 9126769
N-(2-ethyl-6-methylphenyl)-2-morpholin-4-ium-4-ylacetamide
CID 6951792
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide
CID 9126689
(2R)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 9126968
methyl 3-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzoate
CID 9127129
N-(2,6-dimethylphenyl)-2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8744806
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 9261814
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 9127292
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 9127329
N-(2,6-dimethylphenyl)-2-[4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8744737
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 9127155

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide?
The IUPAC name of 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide (CID 9126768) is 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide?
The canonical SMILES for 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide is CCc1cccc(C)c1NC(=O)C[NH+]1CC[NH+](Cc2ccc3c(c2)CCO3)CC1.
What is the InChIKey of 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide?
The InChIKey is QWTRQBANIQXQDY-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H31N3O2/c1-3-20-6-4-5-18(2)24(20)25-23(28)17-27-12-10-26(11-13-27)16-19-7-8-22-21(15-19)9-14-29-22/h4-8,15H,3,9-14,16-17H2,1-2H3,(H,25,28)/p+2.
What are the key properties of 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide?
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide has a molecular weight of 395.55 g/mol, XLogP of 0.41, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide is sourced from PubChem (CID 9126768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).