2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide

C20H33FN4O3+2 — CID 9436319

IUPAC2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide
SMILESCOc1ccc(F)cc1C[NH+]1CC[NH+](CC(=O)NC(=O)NCCC(C)C)CC1
InChIInChI=1S/C20H31FN4O3/c1-15(2)6-7-22-20(27)23-19(26)14-25-10-8-24(9-11-25)13-16-12-17(21)4-5-18(16)28-3/h4-5,12,15H,6-11,13-14H2,1-3H3,(H2,22,23,26,27)/p+2
InChIKeyRZCWGXYBVFKMLR-UHFFFAOYSA-P
MW396.51 g/mol
LogP-1.01
Rot. Bonds8

About 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide

2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide (PubChem CID 9436319) has the molecular formula C20H33FN4O3+2 and a molecular weight of 396.51 g/mol. Its IUPAC name is 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide
PubChem CID9436319
Molecular FormulaC20H33FN4O3+2
Molecular Weight396.51 g/mol
Exact Mass396.25
IUPAC Name2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide
SMILESCOc1ccc(F)cc1C[NH+]1CC[NH+](CC(=O)NC(=O)NCCC(C)C)CC1
InChIInChI=1S/C20H31FN4O3/c1-15(2)6-7-22-20(27)23-19(26)14-25-10-8-24(9-11-25)13-16-12-17(21)4-5-18(16)28-3/h4-5,12,15H,6-11,13-14H2,1-3H3,(H2,22,23,26,27)/p+2
InChIKeyRZCWGXYBVFKMLR-UHFFFAOYSA-P
XLogP-1.01
TPSA76.31 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 5-1.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

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
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-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 9436247
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 9436485
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-phenylbutyl]acetamide
CID 8749915
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8972445
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide
CID 9436483
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 9436251
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methyl-2-morpholin-4-ium-4-ylpropyl)acetamide
CID 8972278
N-(2-chloro-4-fluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997041

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide?
The IUPAC name of 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide (CID 9436319) is 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide.
What is the SMILES notation for 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide?
The canonical SMILES for 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide is COc1ccc(F)cc1C[NH+]1CC[NH+](CC(=O)NC(=O)NCCC(C)C)CC1.
What is the InChIKey of 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide?
The InChIKey is RZCWGXYBVFKMLR-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H31FN4O3/c1-15(2)6-7-22-20(27)23-19(26)14-25-10-8-24(9-11-25)13-16-12-17(21)4-5-18(16)28-3/h4-5,12,15H,6-11,13-14H2,1-3H3,(H2,22,23,26,27)/p+2.
What are the key properties of 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide?
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide has a molecular weight of 396.51 g/mol, XLogP of -1.01, 8 rotatable bonds, 4 hydrogen bond donors, and 3 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-(3-methylbutylcarbamoyl)acetamide is sourced from PubChem (CID 9436319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).