ethyl 2-[2-[(2-imidazol-1-yl-1-phenylethylidene)amino]oxyethoxy]acetate

C17H21N3O4 — CID 148545907

IUPACethyl 2-[2-[(2-imidazol-1-yl-1-phenylethylidene)amino]oxyethoxy]acetate
SMILESCCOC(=O)COCCON=C(Cn1ccnc1)c1ccccc1
InChIInChI=1S/C17H21N3O4/c1-2-23-17(21)13-22-10-11-24-19-16(12-20-9-8-18-14-20)15-6-4-3-5-7-15/h3-9,14H,2,10-13H2,1H3
InChIKeyKAXGRQKPCFBRLG-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.88
Rot. Bonds10

About ethyl 2-[2-[(2-imidazol-1-yl-1-phenylethylidene)amino]oxyethoxy]acetate

ethyl 2-[2-[(2-imidazol-1-yl-1-phenylethylidene)amino]oxyethoxy]acetate (PubChem CID 148545907) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is ethyl 2-[2-[(2-imidazol-1-yl-1-phenylethylidene)amino]oxyethoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(2-imidazol-1-yl-1-phenylethylidene)amino]oxyethoxy]acetate
PubChem CID148545907
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Nameethyl 2-[2-[(2-imidazol-1-yl-1-phenylethylidene)amino]oxyethoxy]acetate
SMILESCCOC(=O)COCCON=C(Cn1ccnc1)c1ccccc1
InChIInChI=1S/C17H21N3O4/c1-2-23-17(21)13-22-10-11-24-19-16(12-20-9-8-18-14-20)15-6-4-3-5-7-15/h3-9,14H,2,10-13H2,1H3
InChIKeyKAXGRQKPCFBRLG-UHFFFAOYSA-N
XLogP1.88
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(imidazol-1-ylmethoxy)acetate
CID 154632342
5-[(E)-(2-imidazol-1-yl-1-pyridin-3-ylethylidene)amino]oxypentanoic acid
CID 15191808
2-[(4-imidazol-1-yl-1-phenylbutylidene)amino]oxyethanamine;dihydrochloride
CID 73474169
ethyl 5-[(E)-[(2R)-2-imidazol-1-yl-1,3-diphenylpropylidene]amino]oxypentanoate
CID 10982669
[(Z)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 4-oxo-4-phenylbutanoate
CID 70693342
(E)-N-(3-chloropropoxy)-2-imidazol-1-yl-1-naphthalen-2-ylethanimine;oxalic acid
CID 71608179
1-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-N-ethoxy-2-imidazol-1-ylethanimine
CID 123807521
[(E)-(2-imidazol-1-yl-1-naphthalen-2-ylethylidene)amino] 2-propylpentanoate;hydrochloride
CID 71535794
ethyl 2-[benzyl(2-imidazol-1-ylethyl)amino]acetate
CID 115536670
1-(2-phenyl-2-sulfonylethyl)imidazole
CID 21402211
(E)-N-[[2-(4-chlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]-2-imidazol-1-yl-1-phenylethanimine
CID 6482197
benzoic acid;1-propylimidazole
CID 173073057

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(2-imidazol-1-yl-1-phenylethylidene)amino]oxyethoxy]acetate?
The IUPAC name of ethyl 2-[2-[(2-imidazol-1-yl-1-phenylethylidene)amino]oxyethoxy]acetate (CID 148545907) is ethyl 2-[2-[(2-imidazol-1-yl-1-phenylethylidene)amino]oxyethoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[(2-imidazol-1-yl-1-phenylethylidene)amino]oxyethoxy]acetate?
The canonical SMILES for ethyl 2-[2-[(2-imidazol-1-yl-1-phenylethylidene)amino]oxyethoxy]acetate is CCOC(=O)COCCON=C(Cn1ccnc1)c1ccccc1.
What is the InChIKey of ethyl 2-[2-[(2-imidazol-1-yl-1-phenylethylidene)amino]oxyethoxy]acetate?
The InChIKey is KAXGRQKPCFBRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-2-23-17(21)13-22-10-11-24-19-16(12-20-9-8-18-14-20)15-6-4-3-5-7-15/h3-9,14H,2,10-13H2,1H3.
What are the key properties of ethyl 2-[2-[(2-imidazol-1-yl-1-phenylethylidene)amino]oxyethoxy]acetate?
ethyl 2-[2-[(2-imidazol-1-yl-1-phenylethylidene)amino]oxyethoxy]acetate has a molecular weight of 331.37 g/mol, XLogP of 1.88, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(2-imidazol-1-yl-1-phenylethylidene)amino]oxyethoxy]acetate is sourced from PubChem (CID 148545907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).