[2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate

C18H22ClN3O5 — CID 8703268

IUPAC[2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
SMILESCc1cc(Cl)ccc1NC(=O)COC(=O)CCCN1C(=O)NC(C)(C)C1=O
InChIInChI=1S/C18H22ClN3O5/c1-11-9-12(19)6-7-13(11)20-14(23)10-27-15(24)5-4-8-22-16(25)18(2,3)21-17(22)26/h6-7,9H,4-5,8,10H2,1-3H3,(H,20,23)(H,21,26)
InChIKeyZIDGLKGARHEOSX-UHFFFAOYSA-N
MW395.84 g/mol
LogP2.24
Rot. Bonds7

About [2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate

[2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate (PubChem CID 8703268) has the molecular formula C18H22ClN3O5 and a molecular weight of 395.84 g/mol. Its IUPAC name is [2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate.

Molecular Properties

Compound Name[2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
PubChem CID8703268
Molecular FormulaC18H22ClN3O5
Molecular Weight395.84 g/mol
Exact Mass395.12
IUPAC Name[2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
SMILESCc1cc(Cl)ccc1NC(=O)COC(=O)CCCN1C(=O)NC(C)(C)C1=O
InChIInChI=1S/C18H22ClN3O5/c1-11-9-12(19)6-7-13(11)20-14(23)10-27-15(24)5-4-8-22-16(25)18(2,3)21-17(22)26/h6-7,9H,4-5,8,10H2,1-3H3,(H,20,23)(H,21,26)
InChIKeyZIDGLKGARHEOSX-UHFFFAOYSA-N
XLogP2.24
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.84
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-chloroanilino)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8703230
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8703181
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671655
[2-(4-chloroanilino)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8656733
(2,4-dichlorophenyl)methyl 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8703126
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793359
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8703265
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 9310190
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 9310189
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 46814950
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363349
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635019

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate?
The IUPAC name of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate (CID 8703268) is [2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate.
What is the SMILES notation for [2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate?
The canonical SMILES for [2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate is Cc1cc(Cl)ccc1NC(=O)COC(=O)CCCN1C(=O)NC(C)(C)C1=O.
What is the InChIKey of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate?
The InChIKey is ZIDGLKGARHEOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O5/c1-11-9-12(19)6-7-13(11)20-14(23)10-27-15(24)5-4-8-22-16(25)18(2,3)21-17(22)26/h6-7,9H,4-5,8,10H2,1-3H3,(H,20,23)(H,21,26).
What are the key properties of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate?
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate has a molecular weight of 395.84 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate is sourced from PubChem (CID 8703268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).