2-[4-[2-(3-ethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide

C23H29FN4O2 — CID 55841889

IUPAC2-[4-[2-(3-ethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide
SMILESCCc1cccc(NC(=O)CN2CCN(C(C)C(=O)Nc3cccc(F)c3)CC2)c1
InChIInChI=1S/C23H29FN4O2/c1-3-18-6-4-8-20(14-18)25-22(29)16-27-10-12-28(13-11-27)17(2)23(30)26-21-9-5-7-19(24)15-21/h4-9,14-15,17H,3,10-13,16H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyLKHCWXVUHSJUEB-UHFFFAOYSA-N
MW412.51 g/mol
LogP2.97
Rot. Bonds7

About 2-[4-[2-(3-ethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide

2-[4-[2-(3-ethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide (PubChem CID 55841889) has the molecular formula C23H29FN4O2 and a molecular weight of 412.51 g/mol. Its IUPAC name is 2-[4-[2-(3-ethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide.

Molecular Properties

Compound Name2-[4-[2-(3-ethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide
PubChem CID55841889
Molecular FormulaC23H29FN4O2
Molecular Weight412.51 g/mol
Exact Mass412.23
IUPAC Name2-[4-[2-(3-ethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide
SMILESCCc1cccc(NC(=O)CN2CCN(C(C)C(=O)Nc3cccc(F)c3)CC2)c1
InChIInChI=1S/C23H29FN4O2/c1-3-18-6-4-8-20(14-18)25-22(29)16-27-10-12-28(13-11-27)17(2)23(30)26-21-9-5-7-19(24)15-21/h4-9,14-15,17H,3,10-13,16H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyLKHCWXVUHSJUEB-UHFFFAOYSA-N
XLogP2.97
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
CID 9433613
2-[4-[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide
CID 60513111
2-[4-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide
CID 60513249
ethyl 5-ethyl-2-[[2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 55842152
(2S)-N-(3-fluorophenyl)-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]propanamide
CID 30737874
(2S)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
CID 9435992
(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 11931772
(2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-methyl-N-phenylpropanamide
CID 9433591
2-[4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide
CID 60512937
(2R)-2-[4-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]butanoic acid
CID 129401572
(2R)-2-[4-[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]butanoic acid
CID 129401574
N-(3-fluorophenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propanamide
CID 51087134

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-ethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide?
The IUPAC name of 2-[4-[2-(3-ethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide (CID 55841889) is 2-[4-[2-(3-ethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide.
What is the SMILES notation for 2-[4-[2-(3-ethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide?
The canonical SMILES for 2-[4-[2-(3-ethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide is CCc1cccc(NC(=O)CN2CCN(C(C)C(=O)Nc3cccc(F)c3)CC2)c1.
What is the InChIKey of 2-[4-[2-(3-ethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide?
The InChIKey is LKHCWXVUHSJUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O2/c1-3-18-6-4-8-20(14-18)25-22(29)16-27-10-12-28(13-11-27)17(2)23(30)26-21-9-5-7-19(24)15-21/h4-9,14-15,17H,3,10-13,16H2,1-2H3,(H,25,29)(H,26,30).
What are the key properties of 2-[4-[2-(3-ethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide?
2-[4-[2-(3-ethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide has a molecular weight of 412.51 g/mol, XLogP of 2.97, 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-ethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide is sourced from PubChem (CID 55841889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).