methyl 4-[[2-[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate

C21H19N3O7 — CID 92786608

IUPACmethyl 4-[[2-[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)cc1
InChIInChI=1S/C21H19N3O7/c1-21(13-5-8-15-16(9-13)31-11-30-15)19(27)24(20(28)23-21)10-17(25)22-14-6-3-12(4-7-14)18(26)29-2/h3-9H,10-11H2,1-2H3,(H,22,25)(H,23,28)/t21-/m1/s1
InChIKeyMTFCDWAZCZHUJX-OAQYLSRUSA-N
MW425.40 g/mol
LogP1.61
Rot. Bonds5

About methyl 4-[[2-[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate

methyl 4-[[2-[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate (PubChem CID 92786608) has the molecular formula C21H19N3O7 and a molecular weight of 425.40 g/mol. Its IUPAC name is methyl 4-[[2-[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
PubChem CID92786608
Molecular FormulaC21H19N3O7
Molecular Weight425.40 g/mol
Exact Mass425.12
IUPAC Namemethyl 4-[[2-[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)cc1
InChIInChI=1S/C21H19N3O7/c1-21(13-5-8-15-16(9-13)31-11-30-15)19(27)24(20(28)23-21)10-17(25)22-14-6-3-12(4-7-14)18(26)29-2/h3-9H,10-11H2,1-2H3,(H,22,25)(H,23,28)/t21-/m1/s1
InChIKeyMTFCDWAZCZHUJX-OAQYLSRUSA-N
XLogP1.61
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
CID 92786665
ethyl 4-[[2-[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate
CID 92786666
4-[[2-[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzamide
CID 7692089
N-(1,3-benzodioxol-5-yl)-2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 40957183
2-[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(4-cyanophenyl)acetamide
CID 7692101
2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(cyanomethyl)phenyl]acetamide
CID 8956082
N-(1,3-benzodioxol-5-yl)-2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 2127023
2-[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-ethylacetamide
CID 40931059
2-[4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide
CID 4841971
2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 7962305
(5R)-5-(1,3-benzodioxol-5-yl)-3-[2-(4-ethylphenyl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 7359170
2-[[2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-N-(4-fluorophenyl)acetamide
CID 41136858

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate (CID 92786608) is methyl 4-[[2-[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)cc1.
What is the InChIKey of methyl 4-[[2-[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate?
The InChIKey is MTFCDWAZCZHUJX-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H19N3O7/c1-21(13-5-8-15-16(9-13)31-11-30-15)19(27)24(20(28)23-21)10-17(25)22-14-6-3-12(4-7-14)18(26)29-2/h3-9H,10-11H2,1-2H3,(H,22,25)(H,23,28)/t21-/m1/s1.
What are the key properties of methyl 4-[[2-[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate?
methyl 4-[[2-[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate has a molecular weight of 425.40 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 92786608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).