2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid

C22H21N3O6 — CID 126228887

IUPAC2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
SMILESCCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCC(=O)O)cc2)C1=O
InChIInChI=1S/C22H21N3O6/c1-2-15-5-3-4-6-17(15)23-19(26)12-25-21(29)18(24-22(25)30)11-14-7-9-16(10-8-14)31-13-20(27)28/h3-11H,2,12-13H2,1H3,(H,23,26)(H,24,30)(H,27,28)/b18-11+
InChIKeyDAWBTMAKWMDCKL-WOJGMQOQSA-N
MW423.43 g/mol
LogP2.24
Rot. Bonds8

About 2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid

2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid (PubChem CID 126228887) has the molecular formula C22H21N3O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is 2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
PubChem CID126228887
Molecular FormulaC22H21N3O6
Molecular Weight423.43 g/mol
Exact Mass423.14
IUPAC Name2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
SMILESCCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCC(=O)O)cc2)C1=O
InChIInChI=1S/C22H21N3O6/c1-2-15-5-3-4-6-17(15)23-19(26)12-25-21(29)18(24-22(25)30)11-14-7-9-16(10-8-14)31-13-20(27)28/h3-11H,2,12-13H2,1H3,(H,23,26)(H,24,30)(H,27,28)/b18-11+
InChIKeyDAWBTMAKWMDCKL-WOJGMQOQSA-N
XLogP2.24
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126236197
2-[2,6-dibromo-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
CID 126240571
N-(2-ethylphenyl)-2-[(4E)-4-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 126244386
N-(2-ethylphenyl)-2-[(4E)-4-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 126234066
N-(2-ethylphenyl)-2-[(4E)-4-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 126236656
methyl 2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 126238328
methyl 2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate
CID 126247445
2-[(4E)-4-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126240337
ethyl 2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]acetate
CID 126249734
ethyl 2-[2,6-dichloro-4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 126254653
2-[2-ethoxy-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid
CID 126234651
2-[(4E)-4-(anthracen-9-ylmethylidene)-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126258315

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid (CID 126228887) is 2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid is CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCC(=O)O)cc2)C1=O.
What is the InChIKey of 2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is DAWBTMAKWMDCKL-WOJGMQOQSA-N. The full InChI is InChI=1S/C22H21N3O6/c1-2-15-5-3-4-6-17(15)23-19(26)12-25-21(29)18(24-22(25)30)11-14-7-9-16(10-8-14)31-13-20(27)28/h3-11H,2,12-13H2,1H3,(H,23,26)(H,24,30)(H,27,28)/b18-11+.
What are the key properties of 2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid?
2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 423.43 g/mol, XLogP of 2.24, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 126228887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).