N-(4-fluorophenyl)-2-[4-[3-(2-methylphenoxy)propanoyl]piperazin-1-ium-1-yl]acetamide

C22H27FN3O3+ — CID 9021946

IUPACN-(4-fluorophenyl)-2-[4-[3-(2-methylphenoxy)propanoyl]piperazin-1-ium-1-yl]acetamide
SMILESCc1ccccc1OCCC(=O)N1CC[NH+](CC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C22H26FN3O3/c1-17-4-2-3-5-20(17)29-15-10-22(28)26-13-11-25(12-14-26)16-21(27)24-19-8-6-18(23)7-9-19/h2-9H,10-16H2,1H3,(H,24,27)/p+1
InChIKeyGXSGYEBONKBSEA-UHFFFAOYSA-O
MW400.47 g/mol
LogP1.27
Rot. Bonds7

About N-(4-fluorophenyl)-2-[4-[3-(2-methylphenoxy)propanoyl]piperazin-1-ium-1-yl]acetamide

N-(4-fluorophenyl)-2-[4-[3-(2-methylphenoxy)propanoyl]piperazin-1-ium-1-yl]acetamide (PubChem CID 9021946) has the molecular formula C22H27FN3O3+ and a molecular weight of 400.47 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[4-[3-(2-methylphenoxy)propanoyl]piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[4-[3-(2-methylphenoxy)propanoyl]piperazin-1-ium-1-yl]acetamide
PubChem CID9021946
Molecular FormulaC22H27FN3O3+
Molecular Weight400.47 g/mol
Exact Mass400.20
IUPAC NameN-(4-fluorophenyl)-2-[4-[3-(2-methylphenoxy)propanoyl]piperazin-1-ium-1-yl]acetamide
SMILESCc1ccccc1OCCC(=O)N1CC[NH+](CC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C22H26FN3O3/c1-17-4-2-3-5-20(17)29-15-10-22(28)26-13-11-25(12-14-26)16-21(27)24-19-8-6-18(23)7-9-19/h2-9H,10-16H2,1H3,(H,24,27)/p+1
InChIKeyGXSGYEBONKBSEA-UHFFFAOYSA-O
XLogP1.27
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-fluorophenyl)-2-[4-[2-(2-propan-2-ylphenoxy)acetyl]piperazin-1-ium-1-yl]acetamide
CID 9022044
2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide
CID 8787483
N-(4-fluorophenyl)-2-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
CID 9021906
2-[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide
CID 9022112
1-[3-(2-methylphenoxy)propanoyl]piperidin-4-one
CID 39361353
2-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-N-(4-fluorophenyl)acetamide
CID 9223309
3-(2-methylphenoxy)-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one
CID 9069724
(E)-N-[2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-3-phenylprop-2-enamide
CID 9022090
2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide
CID 8749252
2-(4-acetylpiperazin-1-ium-1-yl)-N-phenylacetamide
CID 8904289
3-(2-fluorophenoxy)-N-(4-fluorophenyl)propanamide
CID 47097682
3-(2-methylphenoxy)-N-(4-methylsulfanylphenyl)propanamide
CID 9153894

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[4-[3-(2-methylphenoxy)propanoyl]piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[4-[3-(2-methylphenoxy)propanoyl]piperazin-1-ium-1-yl]acetamide (CID 9021946) is N-(4-fluorophenyl)-2-[4-[3-(2-methylphenoxy)propanoyl]piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[4-[3-(2-methylphenoxy)propanoyl]piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[4-[3-(2-methylphenoxy)propanoyl]piperazin-1-ium-1-yl]acetamide is Cc1ccccc1OCCC(=O)N1CC[NH+](CC(=O)Nc2ccc(F)cc2)CC1.
What is the InChIKey of N-(4-fluorophenyl)-2-[4-[3-(2-methylphenoxy)propanoyl]piperazin-1-ium-1-yl]acetamide?
The InChIKey is GXSGYEBONKBSEA-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26FN3O3/c1-17-4-2-3-5-20(17)29-15-10-22(28)26-13-11-25(12-14-26)16-21(27)24-19-8-6-18(23)7-9-19/h2-9H,10-16H2,1H3,(H,24,27)/p+1.
What are the key properties of N-(4-fluorophenyl)-2-[4-[3-(2-methylphenoxy)propanoyl]piperazin-1-ium-1-yl]acetamide?
N-(4-fluorophenyl)-2-[4-[3-(2-methylphenoxy)propanoyl]piperazin-1-ium-1-yl]acetamide has a molecular weight of 400.47 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[4-[3-(2-methylphenoxy)propanoyl]piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9021946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).