2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide

C23H29FN4O2 — CID 9435782

IUPAC2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2CCN(CC(=O)Nc3c(C)cccc3C)CC2)cc1F
InChIInChI=1S/C23H29FN4O2/c1-16-7-8-19(13-20(16)24)25-21(29)14-27-9-11-28(12-10-27)15-22(30)26-23-17(2)5-4-6-18(23)3/h4-8,13H,9-12,14-15H2,1-3H3,(H,25,29)(H,26,30)
InChIKeyISHVFMOZXJPGKO-UHFFFAOYSA-N
MW412.51 g/mol
LogP2.95
Rot. Bonds6

About 2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide

2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide (PubChem CID 9435782) has the molecular formula C23H29FN4O2 and a molecular weight of 412.51 g/mol. Its IUPAC name is 2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
PubChem CID9435782
Molecular FormulaC23H29FN4O2
Molecular Weight412.51 g/mol
Exact Mass412.23
IUPAC Name2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2CCN(CC(=O)Nc3c(C)cccc3C)CC2)cc1F
InChIInChI=1S/C23H29FN4O2/c1-16-7-8-19(13-20(16)24)25-21(29)14-27-9-11-28(12-10-27)15-22(30)26-23-17(2)5-4-6-18(23)3/h4-8,13H,9-12,14-15H2,1-3H3,(H,25,29)(H,26,30)
InChIKeyISHVFMOZXJPGKO-UHFFFAOYSA-N
XLogP2.95
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-benzylpiperazin-1-yl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 2099416
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 36875625
N-(3-fluoro-4-methylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 4566699
N-(3,4-difluorophenyl)-2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetamide
CID 55839650
methyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 8742544
N-(3-fluorophenyl)-2-[4-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 9433537
N-(3-fluoro-4-methylphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 5190053
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 9435760
N-(3-fluoro-4-methylphenyl)-1-[2-(4-methylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 16909742
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 9262222
2-[(3S)-3-aminopyrrolidin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide;hydrochloride
CID 119933635
1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335460

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide?
The IUPAC name of 2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide (CID 9435782) is 2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN2CCN(CC(=O)Nc3c(C)cccc3C)CC2)cc1F.
What is the InChIKey of 2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide?
The InChIKey is ISHVFMOZXJPGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O2/c1-16-7-8-19(13-20(16)24)25-21(29)14-27-9-11-28(12-10-27)15-22(30)26-23-17(2)5-4-6-18(23)3/h4-8,13H,9-12,14-15H2,1-3H3,(H,25,29)(H,26,30).
What are the key properties of 2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide?
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide has a molecular weight of 412.51 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide is sourced from PubChem (CID 9435782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).