[2-(2,6-difluorophenyl)-2-oxoethyl] (E)-3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]but-2-enoate

C19H25F2N5O3 — CID 154613392

IUPAC[2-(2,6-difluorophenyl)-2-oxoethyl] (E)-3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]but-2-enoate
SMILESC/C(N)=C(C(=O)OCC(=O)c1c(F)cccc1F)/C(N)=N/CCN1CCNCC1
InChIInChI=1S/C19H25F2N5O3/c1-12(22)16(18(23)25-7-10-26-8-5-24-6-9-26)19(28)29-11-15(27)17-13(20)3-2-4-14(17)21/h2-4,24H,5-11,22H2,1H3,(H2,23,25)/b16-12+
InChIKeyXJXYHYQMPXNZOQ-FOWTUZBSSA-N
MW409.44 g/mol
LogP0.19
Rot. Bonds8

About [2-(2,6-difluorophenyl)-2-oxoethyl] (E)-3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]but-2-enoate

[2-(2,6-difluorophenyl)-2-oxoethyl] (E)-3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]but-2-enoate (PubChem CID 154613392) has the molecular formula C19H25F2N5O3 and a molecular weight of 409.44 g/mol. Its IUPAC name is [2-(2,6-difluorophenyl)-2-oxoethyl] (E)-3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]but-2-enoate.

Molecular Properties

Compound Name[2-(2,6-difluorophenyl)-2-oxoethyl] (E)-3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]but-2-enoate
PubChem CID154613392
Molecular FormulaC19H25F2N5O3
Molecular Weight409.44 g/mol
Exact Mass409.19
IUPAC Name[2-(2,6-difluorophenyl)-2-oxoethyl] (E)-3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]but-2-enoate
SMILESC/C(N)=C(C(=O)OCC(=O)c1c(F)cccc1F)/C(N)=N/CCN1CCNCC1
InChIInChI=1S/C19H25F2N5O3/c1-12(22)16(18(23)25-7-10-26-8-5-24-6-9-26)19(28)29-11-15(27)17-13(20)3-2-4-14(17)21/h2-4,24H,5-11,22H2,1H3,(H2,23,25)/b16-12+
InChIKeyXJXYHYQMPXNZOQ-FOWTUZBSSA-N
XLogP0.19
TPSA123.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-propan-2-ylcarbamimidoyl)but-2-enoate
CID 153161569
[2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-tert-butylcarbamimidoyl)but-2-enoate
CID 148507945
[2-(2-chlorophenyl)-2-oxoethyl] (E)-3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]pent-2-enoate
CID 154613544
[2-(2-chlorophenyl)-2-oxoethyl] 3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]pent-2-enoate
CID 160762902
[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl] (E)-3-amino-2-[N'-(2-morpholin-4-ylethyl)carbamimidoyl]but-2-enoate
CID 154613585
[2-(2,6-difluorophenyl)-2-oxoethyl] (E)-3-amino-4,4-difluoro-2-(N'-methylcarbamimidoyl)but-2-enoate
CID 154613484
[2-(2,6-difluorophenyl)-2-oxoethyl] 3-amino-2-(N'-ethylcarbamimidoyl)prop-2-enoate
CID 161485138
methyl 2-fluoro-6-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride
CID 119994378
1-(2,6-difluorophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 62025506
2-(2-fluorophenyl)-N-(2-piperazin-1-ylethyl)acetamide
CID 43600344
2-[2-(1,4,7,10-tetrazacyclododec-1-yl)ethyl]guanidine
CID 101181168
5-acetamido-2-fluoro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119445288

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluorophenyl)-2-oxoethyl] (E)-3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]but-2-enoate?
The IUPAC name of [2-(2,6-difluorophenyl)-2-oxoethyl] (E)-3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]but-2-enoate (CID 154613392) is [2-(2,6-difluorophenyl)-2-oxoethyl] (E)-3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]but-2-enoate.
What is the SMILES notation for [2-(2,6-difluorophenyl)-2-oxoethyl] (E)-3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]but-2-enoate?
The canonical SMILES for [2-(2,6-difluorophenyl)-2-oxoethyl] (E)-3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]but-2-enoate is C/C(N)=C(C(=O)OCC(=O)c1c(F)cccc1F)/C(N)=N/CCN1CCNCC1.
What is the InChIKey of [2-(2,6-difluorophenyl)-2-oxoethyl] (E)-3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]but-2-enoate?
The InChIKey is XJXYHYQMPXNZOQ-FOWTUZBSSA-N. The full InChI is InChI=1S/C19H25F2N5O3/c1-12(22)16(18(23)25-7-10-26-8-5-24-6-9-26)19(28)29-11-15(27)17-13(20)3-2-4-14(17)21/h2-4,24H,5-11,22H2,1H3,(H2,23,25)/b16-12+.
What are the key properties of [2-(2,6-difluorophenyl)-2-oxoethyl] (E)-3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]but-2-enoate?
[2-(2,6-difluorophenyl)-2-oxoethyl] (E)-3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]but-2-enoate has a molecular weight of 409.44 g/mol, XLogP of 0.19, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-difluorophenyl)-2-oxoethyl] (E)-3-amino-2-[N'-(2-piperazin-1-ylethyl)carbamimidoyl]but-2-enoate is sourced from PubChem (CID 154613392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).