2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide

C23H32FN3O2+2 — CID 9436483

IUPAC2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide
SMILESCOc1ccc(F)cc1C[NH+]1CC[NH+](CC(=O)N(C)[C@H](C)c2ccccc2)CC1
InChIInChI=1S/C23H30FN3O2/c1-18(19-7-5-4-6-8-19)25(2)23(28)17-27-13-11-26(12-14-27)16-20-15-21(24)9-10-22(20)29-3/h4-10,15,18H,11-14,16-17H2,1-3H3/p+2/t18-/m1/s1
InChIKeySAQYMULVOOVNCA-GOSISDBHSA-P
MW401.53 g/mol
LogP0.34
Rot. Bonds7

About 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide

2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide (PubChem CID 9436483) has the molecular formula C23H32FN3O2+2 and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide
PubChem CID9436483
Molecular FormulaC23H32FN3O2+2
Molecular Weight401.53 g/mol
Exact Mass401.25
IUPAC Name2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide
SMILESCOc1ccc(F)cc1C[NH+]1CC[NH+](CC(=O)N(C)[C@H](C)c2ccccc2)CC1
InChIInChI=1S/C23H30FN3O2/c1-18(19-7-5-4-6-8-19)25(2)23(28)17-27-13-11-26(12-14-27)16-20-15-21(24)9-10-22(20)29-3/h4-10,15,18H,11-14,16-17H2,1-3H3/p+2/t18-/m1/s1
InChIKeySAQYMULVOOVNCA-GOSISDBHSA-P
XLogP0.34
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 ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide
CID 8997635
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-phenylbutyl]acetamide
CID 8749915
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-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 9436485
N-[(4-fluorophenyl)methyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methylacetamide
CID 8997557
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9436461
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide
CID 9436319
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8972445
5-fluoro-2-methoxy-N-methyl-N-[(1S)-1-phenylethyl]benzamide
CID 166382855
methyl (2R,3R)-2-[[2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate
CID 8972318
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9436447
N-(4-acetamidophenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9436183

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide?
The IUPAC name of 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide (CID 9436483) is 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide is COc1ccc(F)cc1C[NH+]1CC[NH+](CC(=O)N(C)[C@H](C)c2ccccc2)CC1.
What is the InChIKey of 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide?
The InChIKey is SAQYMULVOOVNCA-GOSISDBHSA-P. The full InChI is InChI=1S/C23H30FN3O2/c1-18(19-7-5-4-6-8-19)25(2)23(28)17-27-13-11-26(12-14-27)16-20-15-21(24)9-10-22(20)29-3/h4-10,15,18H,11-14,16-17H2,1-3H3/p+2/t18-/m1/s1.
What are the key properties of 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide?
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide has a molecular weight of 401.53 g/mol, XLogP of 0.34, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide is sourced from PubChem (CID 9436483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).