2-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide

C23H31FN4O2+2 — CID 9435957

IUPAC2-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide
SMILESCCc1cccc(C)c1NC(=O)C[NH+]1CC[NH+](CC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C23H29FN4O2/c1-3-18-6-4-5-17(2)23(18)26-22(30)16-28-13-11-27(12-14-28)15-21(29)25-20-9-7-19(24)8-10-20/h4-10H,3,11-16H2,1-2H3,(H,25,29)(H,26,30)/p+2
InChIKeyUYGCOOZFPBQTQQ-UHFFFAOYSA-P
MW414.53 g/mol
LogP0.06
Rot. Bonds7

About 2-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide

2-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 9435957) has the molecular formula C23H31FN4O2+2 and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide
PubChem CID9435957
Molecular FormulaC23H31FN4O2+2
Molecular Weight414.53 g/mol
Exact Mass414.24
IUPAC Name2-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide
SMILESCCc1cccc(C)c1NC(=O)C[NH+]1CC[NH+](CC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C23H29FN4O2/c1-3-18-6-4-5-17(2)23(18)26-22(30)16-28-13-11-27(12-14-28)15-21(29)25-20-9-7-19(24)8-10-20/h4-10H,3,11-16H2,1-2H3,(H,25,29)(H,26,30)/p+2
InChIKeyUYGCOOZFPBQTQQ-UHFFFAOYSA-P
XLogP0.06
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-ethyl-6-methylphenyl)-2-morpholin-4-ium-4-ylacetamide
CID 6951792
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide
CID 9435717
N-(2-chlorophenyl)-2-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9434312
2-[4-[(2-ethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide
CID 8719288
N-(2-ethyl-6-methylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 44639274
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 9261814
2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 8904622
N'-(2-ethyl-6-methylphenyl)-N-(3-fluorophenyl)propanediamide
CID 108954227
2-[4-[2-(diethylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide
CID 8719175
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 2655625
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 2656293
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide
CID 9435761

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide (CID 9435957) is 2-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide is CCc1cccc(C)c1NC(=O)C[NH+]1CC[NH+](CC(=O)Nc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is UYGCOOZFPBQTQQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H29FN4O2/c1-3-18-6-4-5-17(2)23(18)26-22(30)16-28-13-11-27(12-14-28)15-21(29)25-20-9-7-19(24)8-10-20/h4-10H,3,11-16H2,1-2H3,(H,25,29)(H,26,30)/p+2.
What are the key properties of 2-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide?
2-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 414.53 g/mol, XLogP of 0.06, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 9435957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).