ethyl 2-[[2-[(4S)-4-(2-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate

C21H20ClN3O5 — CID 2702268

IUPACethyl 2-[[2-[(4S)-4-(2-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CN1C(=O)N[C@@](C)(c2ccccc2Cl)C1=O
InChIInChI=1S/C21H20ClN3O5/c1-3-30-18(27)13-8-4-7-11-16(13)23-17(26)12-25-19(28)21(2,24-20(25)29)14-9-5-6-10-15(14)22/h4-11H,3,12H2,1-2H3,(H,23,26)(H,24,29)/t21-/m0/s1
InChIKeyBKWNBJQCGIVVKK-NRFANRHFSA-N
MW429.86 g/mol
LogP2.92
Rot. Bonds6

About ethyl 2-[[2-[(4S)-4-(2-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate

ethyl 2-[[2-[(4S)-4-(2-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate (PubChem CID 2702268) has the molecular formula C21H20ClN3O5 and a molecular weight of 429.86 g/mol. Its IUPAC name is ethyl 2-[[2-[(4S)-4-(2-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[(4S)-4-(2-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
PubChem CID2702268
Molecular FormulaC21H20ClN3O5
Molecular Weight429.86 g/mol
Exact Mass429.11
IUPAC Nameethyl 2-[[2-[(4S)-4-(2-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CN1C(=O)N[C@@](C)(c2ccccc2Cl)C1=O
InChIInChI=1S/C21H20ClN3O5/c1-3-30-18(27)13-8-4-7-11-16(13)23-17(26)12-25-19(28)21(2,24-20(25)29)14-9-5-6-10-15(14)22/h4-11H,3,12H2,1-2H3,(H,23,26)(H,24,29)/t21-/m0/s1
InChIKeyBKWNBJQCGIVVKK-NRFANRHFSA-N
XLogP2.92
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 52.92
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

N-benzyl-2-[[2-[(4R)-4-(2-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzamide
CID 41236353
2-[(4S)-4-(2-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 2435702
methyl 2-[[2-[4-(2,4-dichlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
CID 4803850
2-[(4R)-4-(2-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 7180535
2-[(4S)-4-(2-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-chloro-3-pyridinyl)acetamide
CID 8011862
ethyl 2-[[2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetyl]amino]benzoate
CID 4855786
2-[(4R)-4-(2-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(4-ethylphenyl)acetamide
CID 2702247
2-[4-(2-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-chlorophenyl)acetamide
CID 55304277
N-(2-chlorophenyl)-2-[4-(2,4-dichlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 4966212
N-(2-chlorophenyl)-2-[(4R)-4-methyl-4-naphthalen-1-yl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 7180066
2-[(4S)-4-(2-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 2702218
N-(3-chlorophenyl)-2-[(4R)-4-(2-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 2702241

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(4S)-4-(2-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[(4S)-4-(2-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate (CID 2702268) is ethyl 2-[[2-[(4S)-4-(2-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[(4S)-4-(2-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[(4S)-4-(2-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CN1C(=O)N[C@@](C)(c2ccccc2Cl)C1=O.
What is the InChIKey of ethyl 2-[[2-[(4S)-4-(2-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate?
The InChIKey is BKWNBJQCGIVVKK-NRFANRHFSA-N. The full InChI is InChI=1S/C21H20ClN3O5/c1-3-30-18(27)13-8-4-7-11-16(13)23-17(26)12-25-19(28)21(2,24-20(25)29)14-9-5-6-10-15(14)22/h4-11H,3,12H2,1-2H3,(H,23,26)(H,24,29)/t21-/m0/s1.
What are the key properties of ethyl 2-[[2-[(4S)-4-(2-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate?
ethyl 2-[[2-[(4S)-4-(2-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate has a molecular weight of 429.86 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(4S)-4-(2-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 2702268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).