2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide

C23H32FN3O3+2 — CID 8721316

IUPAC2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
SMILESCOc1ccc(C[NH+]2CC[NH+](CC(=O)N(C)Cc3cccc(F)c3)CC2)cc1OC
InChIInChI=1S/C23H30FN3O3/c1-25(15-18-5-4-6-20(24)13-18)23(28)17-27-11-9-26(10-12-27)16-19-7-8-21(29-2)22(14-19)30-3/h4-8,13-14H,9-12,15-17H2,1-3H3/p+2
InChIKeyFQBOEWJZVSQCIU-UHFFFAOYSA-P
MW417.53 g/mol
LogP-0.22
Rot. Bonds8

About 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide

2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide (PubChem CID 8721316) has the molecular formula C23H32FN3O3+2 and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
PubChem CID8721316
Molecular FormulaC23H32FN3O3+2
Molecular Weight417.53 g/mol
Exact Mass417.24
IUPAC Name2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
SMILESCOc1ccc(C[NH+]2CC[NH+](CC(=O)N(C)Cc3cccc(F)c3)CC2)cc1OC
InChIInChI=1S/C23H30FN3O3/c1-25(15-18-5-4-6-20(24)13-18)23(28)17-27-11-9-26(10-12-27)16-19-7-8-21(29-2)22(14-19)30-3/h4-8,13-14H,9-12,15-17H2,1-3H3/p+2
InChIKeyFQBOEWJZVSQCIU-UHFFFAOYSA-P
XLogP-0.22
TPSA47.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide
CID 8997557
N-[(3,4-dimethoxyphenyl)methyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylacetamide
CID 8528777
N-(2,6-dimethylphenyl)-2-[4-[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9435845
N-[(3-fluorophenyl)methyl]-2-(2-methoxy-4-methylphenoxy)-N-methylacetamide
CID 78765534
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 9223295
2-[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8711256
3-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-methylurea
CID 86986919
1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8530716
N-[(3-fluorophenyl)methyl]-2-methoxy-N-methylacetamide
CID 60636361
1-[(3-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium
CID 2162791
N-[(3,4-dimethoxyphenyl)methyl]-3-(4-fluorophenyl)-N-methylpropanamide
CID 100530576
N-[(3,4-dimethoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 14117549

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide (CID 8721316) is 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide is COc1ccc(C[NH+]2CC[NH+](CC(=O)N(C)Cc3cccc(F)c3)CC2)cc1OC.
What is the InChIKey of 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide?
The InChIKey is FQBOEWJZVSQCIU-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H30FN3O3/c1-25(15-18-5-4-6-20(24)13-18)23(28)17-27-11-9-26(10-12-27)16-19-7-8-21(29-2)22(14-19)30-3/h4-8,13-14H,9-12,15-17H2,1-3H3/p+2.
What are the key properties of 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide?
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide has a molecular weight of 417.53 g/mol, XLogP of -0.22, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 8721316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).