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

C21H26FN3O2+2 — CID 9126689

IUPAC2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide
SMILESO=C(C[NH+]1CC[NH+](Cc2ccc3c(c2)CCO3)CC1)Nc1ccccc1F
InChIInChI=1S/C21H24FN3O2/c22-18-3-1-2-4-19(18)23-21(26)15-25-10-8-24(9-11-25)14-16-5-6-20-17(13-16)7-12-27-20/h1-6,13H,7-12,14-15H2,(H,23,26)/p+2
InChIKeyNBAZINDQXKKVDH-UHFFFAOYSA-P
MW371.46 g/mol
LogP-0.32
Rot. Bonds5

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

2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 9126689) has the molecular formula C21H26FN3O2+2 and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide
PubChem CID9126689
Molecular FormulaC21H26FN3O2+2
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC Name2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide
SMILESO=C(C[NH+]1CC[NH+](Cc2ccc3c(c2)CCO3)CC1)Nc1ccccc1F
InChIInChI=1S/C21H24FN3O2/c22-18-3-1-2-4-19(18)23-21(26)15-25-10-8-24(9-11-25)14-16-5-6-20-17(13-16)7-12-27-20/h1-6,13H,7-12,14-15H2,(H,23,26)/p+2
InChIKeyNBAZINDQXKKVDH-UHFFFAOYSA-P
XLogP-0.32
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 5-0.32
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-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide
CID 6970078
2-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-fluorophenyl)acetamide
CID 51309459
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)piperazine-1,4-diium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 9126768
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
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 9127155
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 9127256
N-(cyclopentylcarbamoyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 9126841
methyl 3-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzoate
CID 9127129
N-(2-fluorophenyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 110693454
1-(2,3-dihydro-1-benzofuran-5-yl)-3-(2-fluorophenyl)urea
CID 110866388
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,5-difluorophenyl)acetamide
CID 8902726

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-fluorophenyl)acetamide?
The IUPAC name of 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide (CID 9126689) is 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide is O=C(C[NH+]1CC[NH+](Cc2ccc3c(c2)CCO3)CC1)Nc1ccccc1F.
What is the InChIKey of 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide?
The InChIKey is NBAZINDQXKKVDH-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H24FN3O2/c22-18-3-1-2-4-19(18)23-21(26)15-25-10-8-24(9-11-25)14-16-5-6-20-17(13-16)7-12-27-20/h1-6,13H,7-12,14-15H2,(H,23,26)/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-fluorophenyl)acetamide?
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 371.46 g/mol, XLogP of -0.32, 5 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-fluorophenyl)acetamide is sourced from PubChem (CID 9126689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).