ethyl 2-[2-[(Z)-(2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)methyl]phenoxy]acetate

C15H17N3O4 — CID 154778527

IUPACethyl 2-[2-[(Z)-(2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)methyl]phenoxy]acetate
SMILES[H]/N=C1\NC(=O)/C(=C/c2ccccc2OCC(=O)OCC)N1C
InChIInChI=1S/C15H17N3O4/c1-3-21-13(19)9-22-12-7-5-4-6-10(12)8-11-14(20)17-15(16)18(11)2/h4-8H,3,9H2,1-2H3,(H2,16,17,20)/b11-8-
InChIKeyMUXISBVMDMGSAY-FLIBITNWSA-N
MW303.32 g/mol
LogP0.97
Rot. Bonds5

About ethyl 2-[2-[(Z)-(2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)methyl]phenoxy]acetate

ethyl 2-[2-[(Z)-(2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)methyl]phenoxy]acetate (PubChem CID 154778527) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is ethyl 2-[2-[(Z)-(2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(Z)-(2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)methyl]phenoxy]acetate
PubChem CID154778527
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Nameethyl 2-[2-[(Z)-(2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)methyl]phenoxy]acetate
SMILES[H]/N=C1\NC(=O)/C(=C/c2ccccc2OCC(=O)OCC)N1C
InChIInChI=1S/C15H17N3O4/c1-3-21-13(19)9-22-12-7-5-4-6-10(12)8-11-14(20)17-15(16)18(11)2/h4-8H,3,9H2,1-2H3,(H2,16,17,20)/b11-8-
InChIKeyMUXISBVMDMGSAY-FLIBITNWSA-N
XLogP0.97
TPSA91.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[(Z)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenoxy]acetate
CID 126105519
ethyl 2-[4-chloro-2-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 138388076
ethyl 2-[2-[[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenoxy]acetate
CID 4295043
ethyl 2-[2-[(Z)-[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]phenoxy]acetate
CID 1016366
ethyl 2-[2-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 136794886
ethyl 2-[2-[(Z)-(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 2177958
2-imino-1-methyl-5-[(5-methylthiophen-2-yl)methylidene]imidazolidin-4-one
CID 171128297
ethyl 2-[2-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137079508
ethyl 2-[2-(3-oxo-3-phenylprop-1-enyl)phenoxy]acetate
CID 141232127
ethyl 2-[2-(2-iminoacetyl)phenoxy]acetate
CID 90857354
ethyl 2-[2-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate
CID 7033212
ethyl 2-[2-[(E)-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]methyl]phenoxy]acetate
CID 139087208

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(Z)-(2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-[(Z)-(2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)methyl]phenoxy]acetate (CID 154778527) is ethyl 2-[2-[(Z)-(2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[(Z)-(2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-[(Z)-(2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)methyl]phenoxy]acetate is [H]/N=C1\NC(=O)/C(=C/c2ccccc2OCC(=O)OCC)N1C.
What is the InChIKey of ethyl 2-[2-[(Z)-(2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)methyl]phenoxy]acetate?
The InChIKey is MUXISBVMDMGSAY-FLIBITNWSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-3-21-13(19)9-22-12-7-5-4-6-10(12)8-11-14(20)17-15(16)18(11)2/h4-8H,3,9H2,1-2H3,(H2,16,17,20)/b11-8-.
What are the key properties of ethyl 2-[2-[(Z)-(2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)methyl]phenoxy]acetate?
ethyl 2-[2-[(Z)-(2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)methyl]phenoxy]acetate has a molecular weight of 303.32 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(Z)-(2-imino-3-methyl-5-oxoimidazolidin-4-ylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 154778527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).