[2-(2,6-difluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylbut-2-enoate

C14H15F2N3O4 — CID 154613403

IUPAC[2-(2,6-difluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylbut-2-enoate
SMILES[H]/N=C(N)/C(C(=O)OCC(=O)c1c(F)cc(OC)cc1F)=C(/C)N
InChIInChI=1S/C14H15F2N3O4/c1-6(17)11(13(18)19)14(21)23-5-10(20)12-8(15)3-7(22-2)4-9(12)16/h3-4H,5,17H2,1-2H3,(H3,18,19)/b11-6+
InChIKeyIWTYKNZDAYJUJO-IZZDOVSWSA-N
MW327.29 g/mol
LogP0.87
Rot. Bonds6

About [2-(2,6-difluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylbut-2-enoate

[2-(2,6-difluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylbut-2-enoate (PubChem CID 154613403) has the molecular formula C14H15F2N3O4 and a molecular weight of 327.29 g/mol. Its IUPAC name is [2-(2,6-difluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylbut-2-enoate.

Molecular Properties

Compound Name[2-(2,6-difluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylbut-2-enoate
PubChem CID154613403
Molecular FormulaC14H15F2N3O4
Molecular Weight327.29 g/mol
Exact Mass327.10
IUPAC Name[2-(2,6-difluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylbut-2-enoate
SMILES[H]/N=C(N)/C(C(=O)OCC(=O)c1c(F)cc(OC)cc1F)=C(/C)N
InChIInChI=1S/C14H15F2N3O4/c1-6(17)11(13(18)19)14(21)23-5-10(20)12-8(15)3-7(22-2)4-9(12)16/h3-4H,5,17H2,1-2H3,(H3,18,19)/b11-6+
InChIKeyIWTYKNZDAYJUJO-IZZDOVSWSA-N
XLogP0.87
TPSA128.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

Analyze [2-(2,6-difluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylpent-2-enoate
CID 154613439
[2-(2,5-difluorophenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylpent-2-enoate
CID 142466709
1-(2,6-difluoro-4-methoxyphenyl)-3-methylbutan-1-one
CID 60965545
[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
1-(2-amino-6-fluoro-4-methoxyphenyl)-2-chloroethanone
CID 171018157
1-(2-fluoro-4-methoxy-6-methylphenyl)ethanone
CID 171014376
ethyl 2-fluoro-4,6-dimethoxybenzoate
CID 134644513
2-bromo-1-(2-chloro-6-fluoro-4-methoxyphenyl)ethanone
CID 86690850
(2,6-difluoro-4-methoxyphenyl)-(3,4,5-trifluorophenyl)methanone
CID 63187510
1-(2,6-difluorophenyl)-2-(3-methoxyphenoxy)ethanone
CID 43222244
1-(2,6-difluoro-4-methoxyphenyl)-2,2,3,3-tetrafluoropropan-1-one
CID 114032797

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylbut-2-enoate?
The IUPAC name of [2-(2,6-difluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylbut-2-enoate (CID 154613403) is [2-(2,6-difluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylbut-2-enoate.
What is the SMILES notation for [2-(2,6-difluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylbut-2-enoate?
The canonical SMILES for [2-(2,6-difluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylbut-2-enoate is [H]/N=C(N)/C(C(=O)OCC(=O)c1c(F)cc(OC)cc1F)=C(/C)N.
What is the InChIKey of [2-(2,6-difluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylbut-2-enoate?
The InChIKey is IWTYKNZDAYJUJO-IZZDOVSWSA-N. The full InChI is InChI=1S/C14H15F2N3O4/c1-6(17)11(13(18)19)14(21)23-5-10(20)12-8(15)3-7(22-2)4-9(12)16/h3-4H,5,17H2,1-2H3,(H3,18,19)/b11-6+.
What are the key properties of [2-(2,6-difluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylbut-2-enoate?
[2-(2,6-difluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylbut-2-enoate has a molecular weight of 327.29 g/mol, XLogP of 0.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-difluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylbut-2-enoate is sourced from PubChem (CID 154613403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).