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

C21H20BrN3O5 — CID 47093761

IUPACmethyl 4-[[[2-[4-(2-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CN2C(=O)NC(C)(c3ccccc3Br)C2=O)cc1
InChIInChI=1S/C21H20BrN3O5/c1-21(15-5-3-4-6-16(15)22)19(28)25(20(29)24-21)12-17(26)23-11-13-7-9-14(10-8-13)18(27)30-2/h3-10H,11-12H2,1-2H3,(H,23,26)(H,24,29)
InChIKeyAEVHJHHYZYNHGC-UHFFFAOYSA-N
MW474.31 g/mol
LogP2.32
Rot. Bonds6

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

methyl 4-[[[2-[4-(2-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]methyl]benzoate (PubChem CID 47093761) has the molecular formula C21H20BrN3O5 and a molecular weight of 474.31 g/mol. Its IUPAC name is methyl 4-[[[2-[4-(2-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-[4-(2-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]methyl]benzoate
PubChem CID47093761
Molecular FormulaC21H20BrN3O5
Molecular Weight474.31 g/mol
Exact Mass473.06
IUPAC Namemethyl 4-[[[2-[4-(2-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CN2C(=O)NC(C)(c3ccccc3Br)C2=O)cc1
InChIInChI=1S/C21H20BrN3O5/c1-21(15-5-3-4-6-16(15)22)19(28)25(20(29)24-21)12-17(26)23-11-13-7-9-14(10-8-13)18(27)30-2/h3-10H,11-12H2,1-2H3,(H,23,26)(H,24,29)
InChIKeyAEVHJHHYZYNHGC-UHFFFAOYSA-N
XLogP2.32
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.31
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[[2-[4-(2-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[[2-[4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]methyl]benzoate
CID 4805307
2-[4-(2-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 55399827
methyl 4-[[[2-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]methyl]benzoate
CID 40856448
methyl 4-[[[2-[(4S)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]methyl]benzoate
CID 41192284
2-[(4S)-4-(2-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-propan-2-ylacetamide
CID 2584097
methyl 4-[[[2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]methyl]benzoate
CID 7181118
N-[(4-chlorophenyl)methyl]-2-[(4S)-4-(2-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 2583083
N-benzyl-2-[(4S)-4-(2-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 2702240
2-[(4S)-4-(2-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 2584092
2-[(4R)-4-(2-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide
CID 2702725
N-(4-acetamidophenyl)-2-[(4R)-4-(2-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 92786642
(5R)-5-(2-bromophenyl)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 2711217

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[4-(2-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-[4-(2-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]methyl]benzoate (CID 47093761) is methyl 4-[[[2-[4-(2-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-[4-(2-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-[4-(2-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)CN2C(=O)NC(C)(c3ccccc3Br)C2=O)cc1.
What is the InChIKey of methyl 4-[[[2-[4-(2-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]methyl]benzoate?
The InChIKey is AEVHJHHYZYNHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O5/c1-21(15-5-3-4-6-16(15)22)19(28)25(20(29)24-21)12-17(26)23-11-13-7-9-14(10-8-13)18(27)30-2/h3-10H,11-12H2,1-2H3,(H,23,26)(H,24,29).
What are the key properties of methyl 4-[[[2-[4-(2-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]methyl]benzoate?
methyl 4-[[[2-[4-(2-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]methyl]benzoate has a molecular weight of 474.31 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[4-(2-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]methyl]benzoate is sourced from PubChem (CID 47093761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).