ethyl 4-[2-[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazine-1-carboxylate

C19H23BrN4O5 — CID 43063936

IUPACethyl 4-[2-[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN2C(=O)NC(C)(c3cccc(Br)c3)C2=O)CC1
InChIInChI=1S/C19H23BrN4O5/c1-3-29-18(28)23-9-7-22(8-10-23)15(25)12-24-16(26)19(2,21-17(24)27)13-5-4-6-14(20)11-13/h4-6,11H,3,7-10,12H2,1-2H3,(H,21,27)
InChIKeyKNYGMOFEENHOFG-UHFFFAOYSA-N
MW467.32 g/mol
LogP1.52
Rot. Bonds4

About ethyl 4-[2-[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazine-1-carboxylate (PubChem CID 43063936) has the molecular formula C19H23BrN4O5 and a molecular weight of 467.32 g/mol. Its IUPAC name is ethyl 4-[2-[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazine-1-carboxylate
PubChem CID43063936
Molecular FormulaC19H23BrN4O5
Molecular Weight467.32 g/mol
Exact Mass466.09
IUPAC Nameethyl 4-[2-[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN2C(=O)NC(C)(c3cccc(Br)c3)C2=O)CC1
InChIInChI=1S/C19H23BrN4O5/c1-3-29-18(28)23-9-7-22(8-10-23)15(25)12-24-16(26)19(2,21-17(24)27)13-5-4-6-14(20)11-13/h4-6,11H,3,7-10,12H2,1-2H3,(H,21,27)
InChIKeyKNYGMOFEENHOFG-UHFFFAOYSA-N
XLogP1.52
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.32
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-(3-bromophenyl)-5-methyl-3-(2-morpholin-4-yl-2-oxoethyl)imidazolidine-2,4-dione
CID 2702011
(5S)-5-(3-bromophenyl)-5-methyl-3-(2-morpholin-4-yl-2-oxoethyl)imidazolidine-2,4-dione
CID 2702012
2-[(4S)-4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 25323209
(5S)-5-(3-bromophenyl)-5-methyl-3-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 7178060
2-[(4R)-4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-prop-2-enylacetamide
CID 2711011
2-[(4R)-4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(ethylcarbamoyl)acetamide
CID 2701996
(5R)-5-(3-bromophenyl)-5-methyl-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 2701973
2-[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-prop-2-ynylacetamide
CID 43032745
2-[(4S)-4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-cyclohexylacetamide
CID 2081705
2-[(4S)-4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 7177945
N-benzhydryl-2-[(4S)-4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 2081712
N-benzhydryl-2-[(4R)-4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 2081711

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazine-1-carboxylate (CID 43063936) is ethyl 4-[2-[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN2C(=O)NC(C)(c3cccc(Br)c3)C2=O)CC1.
What is the InChIKey of ethyl 4-[2-[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazine-1-carboxylate?
The InChIKey is KNYGMOFEENHOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN4O5/c1-3-29-18(28)23-9-7-22(8-10-23)15(25)12-24-16(26)19(2,21-17(24)27)13-5-4-6-14(20)11-13/h4-6,11H,3,7-10,12H2,1-2H3,(H,21,27).
What are the key properties of ethyl 4-[2-[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 467.32 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 43063936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).