ethyl 4-[3-(3,4-difluoroanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate

C16H22F2N3O3+ — CID 5159237

IUPACethyl 4-[3-(3,4-difluoroanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](CCC(=O)Nc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C16H21F2N3O3/c1-2-24-16(23)21-9-7-20(8-10-21)6-5-15(22)19-12-3-4-13(17)14(18)11-12/h3-4,11H,2,5-10H2,1H3,(H,19,22)/p+1
InChIKeyJDGAUQQEDVAFFB-UHFFFAOYSA-O
MW342.37 g/mol
LogP0.65
Rot. Bonds5

About ethyl 4-[3-(3,4-difluoroanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate

ethyl 4-[3-(3,4-difluoroanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate (PubChem CID 5159237) has the molecular formula C16H22F2N3O3+ and a molecular weight of 342.37 g/mol. Its IUPAC name is ethyl 4-[3-(3,4-difluoroanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(3,4-difluoroanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
PubChem CID5159237
Molecular FormulaC16H22F2N3O3+
Molecular Weight342.37 g/mol
Exact Mass342.16
IUPAC Nameethyl 4-[3-(3,4-difluoroanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](CCC(=O)Nc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C16H21F2N3O3/c1-2-24-16(23)21-9-7-20(8-10-21)6-5-15(22)19-12-3-4-13(17)14(18)11-12/h3-4,11H,2,5-10H2,1H3,(H,19,22)/p+1
InChIKeyJDGAUQQEDVAFFB-UHFFFAOYSA-O
XLogP0.65
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 4755803
ethyl 4-[3-(4-bromoanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 4755792
ethyl 4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 5059096
N-(3,4-difluorophenyl)-3-pyrrolidin-1-ium-1-ylpropanamide
CID 4742166
ethyl 4-[3-(2-methylanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 4745816
ethyl 4-[3-(2-methoxyanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 3822869
ethyl 4-[2-[(3,4-difluorophenyl)carbamoyl]cyclopropanecarbonyl]piperazine-1-carboxylate
CID 109138987
N-(3,4-difluorophenyl)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propanamide
CID 6937838
ethyl 1-[3-(3,4-difluoroanilino)-3-oxopropyl]piperidine-4-carboxylate
CID 739948
ethyl 4-[3-(4-chlorophenyl)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 2235088
N,N'-bis(3,4-difluorophenyl)butanediamide
CID 896186
ethyl N-[2-(3,4-difluoroanilino)-2-oxoethyl]carbamate
CID 113002353

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3,4-difluoroanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-[3-(3,4-difluoroanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate (CID 5159237) is ethyl 4-[3-(3,4-difluoroanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(3,4-difluoroanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(3,4-difluoroanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate is CCOC(=O)N1CC[NH+](CCC(=O)Nc2ccc(F)c(F)c2)CC1.
What is the InChIKey of ethyl 4-[3-(3,4-difluoroanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate?
The InChIKey is JDGAUQQEDVAFFB-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21F2N3O3/c1-2-24-16(23)21-9-7-20(8-10-21)6-5-15(22)19-12-3-4-13(17)14(18)11-12/h3-4,11H,2,5-10H2,1H3,(H,19,22)/p+1.
What are the key properties of ethyl 4-[3-(3,4-difluoroanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate?
ethyl 4-[3-(3,4-difluoroanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate has a molecular weight of 342.37 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3,4-difluoroanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 5159237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).