[2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate

C22H22ClN3O6 — CID 55465206

IUPAC[2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
SMILESCc1ccc(Oc2ccc(Cl)cc2NC(=O)COC(=O)CN2C(=O)NC(C)(C)C2=O)cc1
InChIInChI=1S/C22H22ClN3O6/c1-13-4-7-15(8-5-13)32-17-9-6-14(23)10-16(17)24-18(27)12-31-19(28)11-26-20(29)22(2,3)25-21(26)30/h4-10H,11-12H2,1-3H3,(H,24,27)(H,25,30)
InChIKeyUSRMBBLVTNABRJ-UHFFFAOYSA-N
MW459.89 g/mol
LogP3.25
Rot. Bonds7

About [2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate

[2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate (PubChem CID 55465206) has the molecular formula C22H22ClN3O6 and a molecular weight of 459.89 g/mol. Its IUPAC name is [2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate.

Molecular Properties

Compound Name[2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
PubChem CID55465206
Molecular FormulaC22H22ClN3O6
Molecular Weight459.89 g/mol
Exact Mass459.12
IUPAC Name[2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
SMILESCc1ccc(Oc2ccc(Cl)cc2NC(=O)COC(=O)CN2C(=O)NC(C)(C)C2=O)cc1
InChIInChI=1S/C22H22ClN3O6/c1-13-4-7-15(8-5-13)32-17-9-6-14(23)10-16(17)24-18(27)12-31-19(28)11-26-20(29)22(2,3)25-21(26)30/h4-10H,11-12H2,1-3H3,(H,24,27)(H,25,30)
InChIKeyUSRMBBLVTNABRJ-UHFFFAOYSA-N
XLogP3.25
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.89
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 2487129
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7209917
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793359
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7993697
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7209846
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8703268
N-(5-chloro-2-fluorophenyl)-2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 7266305
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7993678
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 41047572
N-(2,4-dichlorophenyl)-2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 7266430
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7209845
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-[(4R)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetate
CID 92786663

Frequently Asked Questions

What is the IUPAC name of [2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate?
The IUPAC name of [2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate (CID 55465206) is [2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate.
What is the SMILES notation for [2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate?
The canonical SMILES for [2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate is Cc1ccc(Oc2ccc(Cl)cc2NC(=O)COC(=O)CN2C(=O)NC(C)(C)C2=O)cc1.
What is the InChIKey of [2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate?
The InChIKey is USRMBBLVTNABRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O6/c1-13-4-7-15(8-5-13)32-17-9-6-14(23)10-16(17)24-18(27)12-31-19(28)11-26-20(29)22(2,3)25-21(26)30/h4-10H,11-12H2,1-3H3,(H,24,27)(H,25,30).
What are the key properties of [2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate?
[2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate has a molecular weight of 459.89 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate is sourced from PubChem (CID 55465206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).