ethyl (E)-3-amino-2-[N'-(2,4-difluorophenyl)carbamimidoyl]prop-2-enoate

C12H13F2N3O2 — CID 169172916

IUPACethyl (E)-3-amino-2-[N'-(2,4-difluorophenyl)carbamimidoyl]prop-2-enoate
SMILESCCOC(=O)C(=C/N)/C(N)=N/c1ccc(F)cc1F
InChIInChI=1S/C12H13F2N3O2/c1-2-19-12(18)8(6-15)11(16)17-10-4-3-7(13)5-9(10)14/h3-6H,2,15H2,1H3,(H2,16,17)/b8-6+
InChIKeyOIXJFETZIOJVIA-SOFGYWHQSA-N
MW269.25 g/mol
LogP1.36
Rot. Bonds4

About ethyl (E)-3-amino-2-[N'-(2,4-difluorophenyl)carbamimidoyl]prop-2-enoate

ethyl (E)-3-amino-2-[N'-(2,4-difluorophenyl)carbamimidoyl]prop-2-enoate (PubChem CID 169172916) has the molecular formula C12H13F2N3O2 and a molecular weight of 269.25 g/mol. Its IUPAC name is ethyl (E)-3-amino-2-[N'-(2,4-difluorophenyl)carbamimidoyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-amino-2-[N'-(2,4-difluorophenyl)carbamimidoyl]prop-2-enoate
PubChem CID169172916
Molecular FormulaC12H13F2N3O2
Molecular Weight269.25 g/mol
Exact Mass269.10
IUPAC Nameethyl (E)-3-amino-2-[N'-(2,4-difluorophenyl)carbamimidoyl]prop-2-enoate
SMILESCCOC(=O)C(=C/N)/C(N)=N/c1ccc(F)cc1F
InChIInChI=1S/C12H13F2N3O2/c1-2-19-12(18)8(6-15)11(16)17-10-4-3-7(13)5-9(10)14/h3-6H,2,15H2,1H3,(H2,16,17)/b8-6+
InChIKeyOIXJFETZIOJVIA-SOFGYWHQSA-N
XLogP1.36
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Ethyl 2-imino-2,5-dihydro-1H-1,5-benzodiazepine-3-carboxylate
CID 135429894
Ethyl 3-amino-3-(2,4-difluorophenyl)iminopropanoate
CID 13821747
Ethyl 2-(aminomethylidene)-4,4,4-trifluoro-3-phenyliminobutanoate
CID 143110574
(E)-3-amino-N'-(4-fluorophenyl)-2-formylprop-2-enimidamide
CID 144556603
ethyl (E)-2-carbamimidoyl-3-(4-fluoroanilino)prop-2-enoate
CID 145230368
(3-Ethoxy-2-methanimidoyl-3-oxoprop-1-enyl)-(4-fluorophenyl)azanium
CID 148096891
Ethyl 3-amino-2-[(4-fluorophenyl)iminomethyl]prop-2-enoate
CID 148096892
(3-Amino-2-ethoxycarbonylprop-2-enimidoyl)-(4-fluorophenyl)azanium
CID 148098370
ethyl 3-amino-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enoate
CID 148098371
3-amino-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enoic acid
CID 148255740
ethyl (E)-3-amino-2-[(2,4-difluorophenyl)iminomethyl]prop-2-enoate
CID 169172940
ethyl (2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-(2-methylphenyl)iminobutanoate
CID 169213357

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-amino-2-[N'-(2,4-difluorophenyl)carbamimidoyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-amino-2-[N'-(2,4-difluorophenyl)carbamimidoyl]prop-2-enoate (CID 169172916) is ethyl (E)-3-amino-2-[N'-(2,4-difluorophenyl)carbamimidoyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-amino-2-[N'-(2,4-difluorophenyl)carbamimidoyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-amino-2-[N'-(2,4-difluorophenyl)carbamimidoyl]prop-2-enoate is CCOC(=O)C(=C/N)/C(N)=N/c1ccc(F)cc1F.
What is the InChIKey of ethyl (E)-3-amino-2-[N'-(2,4-difluorophenyl)carbamimidoyl]prop-2-enoate?
The InChIKey is OIXJFETZIOJVIA-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H13F2N3O2/c1-2-19-12(18)8(6-15)11(16)17-10-4-3-7(13)5-9(10)14/h3-6H,2,15H2,1H3,(H2,16,17)/b8-6+.
What are the key properties of ethyl (E)-3-amino-2-[N'-(2,4-difluorophenyl)carbamimidoyl]prop-2-enoate?
ethyl (E)-3-amino-2-[N'-(2,4-difluorophenyl)carbamimidoyl]prop-2-enoate has a molecular weight of 269.25 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-amino-2-[N'-(2,4-difluorophenyl)carbamimidoyl]prop-2-enoate is sourced from PubChem (CID 169172916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).