N-[(4-fluorophenyl)methyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide

C23H32FN3O2+2 — CID 8997557

IUPACN-[(4-fluorophenyl)methyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide
SMILESCOc1ccc(C)cc1C[NH+]1CC[NH+](CC(=O)N(C)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H30FN3O2/c1-18-4-9-22(29-3)20(14-18)16-26-10-12-27(13-11-26)17-23(28)25(2)15-19-5-7-21(24)8-6-19/h4-9,14H,10-13,15-17H2,1-3H3/p+2
InChIKeyAZHACWLUDBHKKZ-UHFFFAOYSA-P
MW401.53 g/mol
LogP0.08
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide

N-[(4-fluorophenyl)methyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide (PubChem CID 8997557) has the molecular formula C23H32FN3O2+2 and a molecular weight of 401.53 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide
PubChem CID8997557
Molecular FormulaC23H32FN3O2+2
Molecular Weight401.53 g/mol
Exact Mass401.25
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide
SMILESCOc1ccc(C)cc1C[NH+]1CC[NH+](CC(=O)N(C)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H30FN3O2/c1-18-4-9-22(29-3)20(14-18)16-26-10-12-27(13-11-26)17-23(28)25(2)15-19-5-7-21(24)8-6-19/h4-9,14H,10-13,15-17H2,1-3H3/p+2
InChIKeyAZHACWLUDBHKKZ-UHFFFAOYSA-P
XLogP0.08
TPSA38.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 8721316
N-[2-(tert-butylamino)-2-oxoethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide
CID 8972237
2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide
CID 8997635
N-(2-cyanopropan-2-yl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide
CID 8997749
N-[(2,4-dimethylphenyl)methyl]-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide
CID 9130769
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide
CID 9436483
N-(2-chloro-4-fluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997041
N-(2-fluoro-4-methylphenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997285
N-(2,6-difluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997053
2-(4-methoxy-3-methylphenyl)-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 100684189
1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium
CID 4741913
1-[(2-methoxy-5-methylphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 9442824

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide (CID 8997557) is N-[(4-fluorophenyl)methyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide is COc1ccc(C)cc1C[NH+]1CC[NH+](CC(=O)N(C)Cc2ccc(F)cc2)CC1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide?
The InChIKey is AZHACWLUDBHKKZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H30FN3O2/c1-18-4-9-22(29-3)20(14-18)16-26-10-12-27(13-11-26)17-23(28)25(2)15-19-5-7-21(24)8-6-19/h4-9,14H,10-13,15-17H2,1-3H3/p+2.
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide?
N-[(4-fluorophenyl)methyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide has a molecular weight of 401.53 g/mol, XLogP of 0.08, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide is sourced from PubChem (CID 8997557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).