[2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylpent-2-enoate

C15H18FN3O4 — CID 154613439

IUPAC[2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylpent-2-enoate
SMILES[H]/N=C(N)/C(C(=O)OCC(=O)c1ccc(OC)cc1F)=C(\N)CC
InChIInChI=1S/C15H18FN3O4/c1-3-11(17)13(14(18)19)15(21)23-7-12(20)9-5-4-8(22-2)6-10(9)16/h4-6H,3,7,17H2,1-2H3,(H3,18,19)/b13-11+
InChIKeyAMXWTNLVZYIUOC-ACCUITESSA-N
MW323.32 g/mol
LogP1.12
Rot. Bonds7

About [2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylpent-2-enoate

[2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylpent-2-enoate (PubChem CID 154613439) has the molecular formula C15H18FN3O4 and a molecular weight of 323.32 g/mol. Its IUPAC name is [2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylpent-2-enoate.

Molecular Properties

Compound Name[2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylpent-2-enoate
PubChem CID154613439
Molecular FormulaC15H18FN3O4
Molecular Weight323.32 g/mol
Exact Mass323.13
IUPAC Name[2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylpent-2-enoate
SMILES[H]/N=C(N)/C(C(=O)OCC(=O)c1ccc(OC)cc1F)=C(\N)CC
InChIInChI=1S/C15H18FN3O4/c1-3-11(17)13(14(18)19)15(21)23-7-12(20)9-5-4-8(22-2)6-10(9)16/h4-6H,3,7,17H2,1-2H3,(H3,18,19)/b13-11+
InChIKeyAMXWTNLVZYIUOC-ACCUITESSA-N
XLogP1.12
TPSA128.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 51.12
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'}

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Related Compounds

[2-(2,5-difluorophenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylpent-2-enoate
CID 142466709
[2-(2,6-difluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylbut-2-enoate
CID 154613403
1-(2-fluoro-4-methoxyphenyl)-2-(4-methoxyphenoxy)ethanone
CID 169303341
2-[2-(2-fluoro-4-methoxyphenyl)-2-oxoethoxy]acetic acid
CID 61327400
3-amino-1-(2-fluoro-4-methoxyphenyl)-3-methylbutan-1-one
CID 103397131
[2-(2,4-difluorophenyl)-2-oxoethyl] 2-hydroxy-4-methoxybenzoate
CID 17448025
2-(dimethylamino)-1-(2-fluoro-4-methoxyphenyl)ethanone
CID 103694166
4-(2-fluoro-4-methoxyphenyl)-4-oxobutanoic acid
CID 43561181
(2Z)-2-[amino-(2-fluoro-4-methoxyphenyl)methylidene]butanenitrile
CID 102885932
1-(2-fluoro-4-methoxyphenyl)-2-propylsulfanylethanone
CID 103395254
2-fluoro-4-methoxy-N,N-dipropylbenzamide
CID 78805083
2-(3,5-difluorophenyl)-1-(2-fluoro-4-methoxyphenyl)ethanone
CID 105405437

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylpent-2-enoate?
The IUPAC name of [2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylpent-2-enoate (CID 154613439) is [2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylpent-2-enoate.
What is the SMILES notation for [2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylpent-2-enoate?
The canonical SMILES for [2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylpent-2-enoate is [H]/N=C(N)/C(C(=O)OCC(=O)c1ccc(OC)cc1F)=C(\N)CC.
What is the InChIKey of [2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylpent-2-enoate?
The InChIKey is AMXWTNLVZYIUOC-ACCUITESSA-N. The full InChI is InChI=1S/C15H18FN3O4/c1-3-11(17)13(14(18)19)15(21)23-7-12(20)9-5-4-8(22-2)6-10(9)16/h4-6H,3,7,17H2,1-2H3,(H3,18,19)/b13-11+.
What are the key properties of [2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylpent-2-enoate?
[2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylpent-2-enoate has a molecular weight of 323.32 g/mol, XLogP of 1.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-amino-2-carbamimidoylpent-2-enoate is sourced from PubChem (CID 154613439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).