ethyl 4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate

C16H22F2N3O4+ — CID 8932294

IUPACethyl 4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](CC(=O)Nc2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C16H21F2N3O4/c1-2-24-16(23)21-9-7-20(8-10-21)11-14(22)19-12-3-5-13(6-4-12)25-15(17)18/h3-6,15H,2,7-11H2,1H3,(H,19,22)/p+1
InChIKeyCHHSLTIWZOADNN-UHFFFAOYSA-O
MW358.37 g/mol
LogP0.58
Rot. Bonds6

About ethyl 4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate

ethyl 4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate (PubChem CID 8932294) has the molecular formula C16H22F2N3O4+ and a molecular weight of 358.37 g/mol. Its IUPAC name is ethyl 4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
PubChem CID8932294
Molecular FormulaC16H22F2N3O4+
Molecular Weight358.37 g/mol
Exact Mass358.16
IUPAC Nameethyl 4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](CC(=O)Nc2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C16H21F2N3O4/c1-2-24-16(23)21-9-7-20(8-10-21)11-14(22)19-12-3-5-13(6-4-12)25-15(17)18/h3-6,15H,2,7-11H2,1H3,(H,19,22)/p+1
InChIKeyCHHSLTIWZOADNN-UHFFFAOYSA-O
XLogP0.58
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8742588
N-[4-(difluoromethoxy)phenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide
CID 8930997
ethyl 4-[2-(3-iodoanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8932278
ethyl 4-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8932305
ethyl 4-[2-(2,4-difluoroanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 2064227
ethyl 4-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8545250
ethyl 4-[3-(4-bromoanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 4755792
ethyl 4-[2-(2,4-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 2654232
N-[4-(difluoromethoxy)phenyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8545287
ethyl 4-[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
CID 9431116
ethyl 4-[3-oxo-3-(4-propan-2-yloxyanilino)propyl]piperazine-1-carboxylate
CID 109029167
ethyl 4-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 2654222

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate (CID 8932294) is ethyl 4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate is CCOC(=O)N1CC[NH+](CC(=O)Nc2ccc(OC(F)F)cc2)CC1.
What is the InChIKey of ethyl 4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The InChIKey is CHHSLTIWZOADNN-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21F2N3O4/c1-2-24-16(23)21-9-7-20(8-10-21)11-14(22)19-12-3-5-13(6-4-12)25-15(17)18/h3-6,15H,2,7-11H2,1H3,(H,19,22)/p+1.
What are the key properties of ethyl 4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate?
ethyl 4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate has a molecular weight of 358.37 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 8932294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).