2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(4-fluorophenyl)methyl]acetamide

C23H31FN4O2+2 — CID 9435200

IUPAC2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCc1cccc(NC(=O)C[NH+]2CC[NH+](CC(=O)NCc3ccc(F)cc3)CC2)c1C
InChIInChI=1S/C23H29FN4O2/c1-17-4-3-5-21(18(17)2)26-23(30)16-28-12-10-27(11-13-28)15-22(29)25-14-19-6-8-20(24)9-7-19/h3-9H,10-16H2,1-2H3,(H,25,29)(H,26,30)/p+2
InChIKeyRENLVXAFCCUJSW-UHFFFAOYSA-P
MW414.53 g/mol
LogP-0.52
Rot. Bonds7

About 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(4-fluorophenyl)methyl]acetamide

2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 9435200) has the molecular formula C23H31FN4O2+2 and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID9435200
Molecular FormulaC23H31FN4O2+2
Molecular Weight414.53 g/mol
Exact Mass414.24
IUPAC Name2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCc1cccc(NC(=O)C[NH+]2CC[NH+](CC(=O)NCc3ccc(F)cc3)CC2)c1C
InChIInChI=1S/C23H29FN4O2/c1-17-4-3-5-21(18(17)2)26-23(30)16-28-12-10-27(11-13-28)15-22(29)25-14-19-6-8-20(24)9-7-19/h3-9H,10-16H2,1-2H3,(H,25,29)(H,26,30)/p+2
InChIKeyRENLVXAFCCUJSW-UHFFFAOYSA-P
XLogP-0.52
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 ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,3-dimethylphenyl)-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
CID 24604792
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide
CID 9435104
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-propylacetamide
CID 9435238
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 9435201
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 9435126
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-ethylphenyl)acetamide
CID 9435166
N-(3-chloro-2-methylphenyl)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9435108
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 8694727
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 9435138
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 9435372
N-(2,3-dimethylphenyl)-2-[4-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8711910
N-cyclopentyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9118004

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 9435200) is 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(4-fluorophenyl)methyl]acetamide is Cc1cccc(NC(=O)C[NH+]2CC[NH+](CC(=O)NCc3ccc(F)cc3)CC2)c1C.
What is the InChIKey of 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is RENLVXAFCCUJSW-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H29FN4O2/c1-17-4-3-5-21(18(17)2)26-23(30)16-28-12-10-27(11-13-28)15-22(29)25-14-19-6-8-20(24)9-7-19/h3-9H,10-16H2,1-2H3,(H,25,29)(H,26,30)/p+2.
What are the key properties of 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 414.53 g/mol, XLogP of -0.52, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 9435200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).