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

C22H27FN4O2 — CID 30723158

IUPAC2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
SMILESCc1ccccc1CNC(=O)CN1CCN(CC(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C22H27FN4O2/c1-17-5-2-3-6-18(17)14-24-21(28)15-26-9-11-27(12-10-26)16-22(29)25-20-8-4-7-19(23)13-20/h2-8,13H,9-12,14-16H2,1H3,(H,24,28)(H,25,29)
InChIKeyNJNAFWVYOHTMAO-UHFFFAOYSA-N
MW398.48 g/mol
LogP2.01
Rot. Bonds7

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

2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide (PubChem CID 30723158) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
PubChem CID30723158
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC Name2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
SMILESCc1ccccc1CNC(=O)CN1CCN(CC(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C22H27FN4O2/c1-17-5-2-3-6-18(17)14-24-21(28)15-26-9-11-27(12-10-26)16-22(29)25-20-8-4-7-19(23)13-20/h2-8,13H,9-12,14-16H2,1H3,(H,24,28)(H,25,29)
InChIKeyNJNAFWVYOHTMAO-UHFFFAOYSA-N
XLogP2.01
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N'-(3-fluorophenyl)-N-[(2-methylphenyl)methyl]propanediamide
CID 108945493
N-[(4-chlorophenyl)methyl]-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 9433477
2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 9433551
4-(2-anilino-2-oxoethyl)-N-[(2-methylphenyl)methyl]piperazine-1-carboxamide
CID 87000001
N-(3-fluorophenyl)-2-[4-[(2-methylphenyl)carbamothioyl]piperazin-1-yl]acetamide
CID 9214347
N-(3-fluorophenyl)-2-[4-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 9433537
ethyl 4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 2654273
N-(3-fluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide
CID 27855792
N-(3-fluorophenyl)-2-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]acetamide
CID 9020255
N-(4-fluorophenyl)-2-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]acetamide
CID 9257290
N-(3-methoxyphenyl)-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 9257418
4-[2-(3-fluoroanilino)-2-oxoethyl]-N-phenylpiperazine-1-carboxamide
CID 17397265

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide (CID 30723158) is 2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide is Cc1ccccc1CNC(=O)CN1CCN(CC(=O)Nc2cccc(F)c2)CC1.
What is the InChIKey of 2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide?
The InChIKey is NJNAFWVYOHTMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O2/c1-17-5-2-3-6-18(17)14-24-21(28)15-26-9-11-27(12-10-26)16-22(29)25-20-8-4-7-19(23)13-20/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-[(2-methylphenyl)methyl]acetamide?
2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide has a molecular weight of 398.48 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide is sourced from PubChem (CID 30723158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).