2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide

C22H27FN4O3 — CID 9433551

IUPAC2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CN2CCN(CC(=O)Nc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C22H27FN4O3/c1-30-20-7-5-17(6-8-20)14-24-21(28)15-26-9-11-27(12-10-26)16-22(29)25-19-4-2-3-18(23)13-19/h2-8,13H,9-12,14-16H2,1H3,(H,24,28)(H,25,29)
InChIKeyXTMJXBDHCBKDGA-UHFFFAOYSA-N
MW414.48 g/mol
LogP1.71
Rot. Bonds8

About 2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide

2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 9433551) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is 2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID9433551
Molecular FormulaC22H27FN4O3
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC Name2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CN2CCN(CC(=O)Nc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C22H27FN4O3/c1-30-20-7-5-17(6-8-20)14-24-21(28)15-26-9-11-27(12-10-26)16-22(29)25-19-4-2-3-18(23)13-19/h2-8,13H,9-12,14-16H2,1H3,(H,24,28)(H,25,29)
InChIKeyXTMJXBDHCBKDGA-UHFFFAOYSA-N
XLogP1.71
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide with MolForge

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 9433477
N-benzyl-2-[4-[2-(3-methoxyanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 29487815
N-(3-fluorophenyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]acetamide
CID 8711189
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide
CID 31129825
N-(4-fluorophenyl)-2-[4-[2-(3-methoxyanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 7336695
2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 30723158
2-(4-acetylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 8904372
N-(3-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]piperazin-1-ium-1-yl]acetamide
CID 9214441
2-[4-[2-(4-ethylphenoxy)acetyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide
CID 9020191
ethyl 4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 2654273
(3S)-N-(3-fluorophenyl)-3-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]piperidine-1-carboxamide
CID 95094017
N-[(4-methoxyphenyl)methyl]-2-(4-phenacylpiperazin-1-yl)acetamide;hydrochloride
CID 141035311

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 9433551) is 2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CN2CCN(CC(=O)Nc3cccc(F)c3)CC2)cc1.
What is the InChIKey of 2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is XTMJXBDHCBKDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3/c1-30-20-7-5-17(6-8-20)14-24-21(28)15-26-9-11-27(12-10-26)16-22(29)25-19-4-2-3-18(23)13-19/h2-8,13H,9-12,14-16H2,1H3,(H,24,28)(H,25,29).
What are the key properties of 2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 414.48 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 9433551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).