[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate

C20H18ClN3O5 — CID 95788341

IUPAC[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc([C@@]3(C)NC(=O)NC3=O)cc2)cc1Cl
InChIInChI=1S/C20H18ClN3O5/c1-11-3-8-14(9-15(11)21)22-16(25)10-29-17(26)12-4-6-13(7-5-12)20(2)18(27)23-19(28)24-20/h3-9H,10H2,1-2H3,(H,22,25)(H2,23,24,27,28)/t20-/m1/s1
InChIKeyGAIFSYWCYJOXOU-HXUWFJFHSA-N
MW415.83 g/mol
LogP2.50
Rot. Bonds5

About [2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate (PubChem CID 95788341) has the molecular formula C20H18ClN3O5 and a molecular weight of 415.83 g/mol. Its IUPAC name is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate.

Molecular Properties

Compound Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate
PubChem CID95788341
Molecular FormulaC20H18ClN3O5
Molecular Weight415.83 g/mol
Exact Mass415.09
IUPAC Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc([C@@]3(C)NC(=O)NC3=O)cc2)cc1Cl
InChIInChI=1S/C20H18ClN3O5/c1-11-3-8-14(9-15(11)21)22-16(25)10-29-17(26)12-4-6-13(7-5-12)20(2)18(27)23-19(28)24-20/h3-9H,10H2,1-2H3,(H,22,25)(H2,23,24,27,28)/t20-/m1/s1
InChIKeyGAIFSYWCYJOXOU-HXUWFJFHSA-N
XLogP2.50
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.83
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7488916
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
CID 7235492
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 30811701
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 4801727
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 43029839
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 7723787
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 2356788
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate
CID 8905906
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(2S)-1-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 99656935
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(2R)-1-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 99656936
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2715202
[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 55367935

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate?
The IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate (CID 95788341) is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate.
What is the SMILES notation for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate?
The canonical SMILES for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate is Cc1ccc(NC(=O)COC(=O)c2ccc([C@@]3(C)NC(=O)NC3=O)cc2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate?
The InChIKey is GAIFSYWCYJOXOU-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H18ClN3O5/c1-11-3-8-14(9-15(11)21)22-16(25)10-29-17(26)12-4-6-13(7-5-12)20(2)18(27)23-19(28)24-20/h3-9H,10H2,1-2H3,(H,22,25)(H2,23,24,27,28)/t20-/m1/s1.
What are the key properties of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate?
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate has a molecular weight of 415.83 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 4-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzoate is sourced from PubChem (CID 95788341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).