ethyl 4-[2-(2-bromophenyl)ethylcarbamoyl]piperazine-1-carboxylate

C16H22BrN3O3 — CID 49132871

IUPACethyl 4-[2-(2-bromophenyl)ethylcarbamoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)NCCc2ccccc2Br)CC1
InChIInChI=1S/C16H22BrN3O3/c1-2-23-16(22)20-11-9-19(10-12-20)15(21)18-8-7-13-5-3-4-6-14(13)17/h3-6H,2,7-12H2,1H3,(H,18,21)
InChIKeyOWAXCEUTUJUCJR-UHFFFAOYSA-N
MW384.27 g/mol
LogP2.48
Rot. Bonds4

About ethyl 4-[2-(2-bromophenyl)ethylcarbamoyl]piperazine-1-carboxylate

ethyl 4-[2-(2-bromophenyl)ethylcarbamoyl]piperazine-1-carboxylate (PubChem CID 49132871) has the molecular formula C16H22BrN3O3 and a molecular weight of 384.27 g/mol. Its IUPAC name is ethyl 4-[2-(2-bromophenyl)ethylcarbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2-bromophenyl)ethylcarbamoyl]piperazine-1-carboxylate
PubChem CID49132871
Molecular FormulaC16H22BrN3O3
Molecular Weight384.27 g/mol
Exact Mass383.08
IUPAC Nameethyl 4-[2-(2-bromophenyl)ethylcarbamoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)NCCc2ccccc2Br)CC1
InChIInChI=1S/C16H22BrN3O3/c1-2-23-16(22)20-11-9-19(10-12-20)15(21)18-8-7-13-5-3-4-6-14(13)17/h3-6H,2,7-12H2,1H3,(H,18,21)
InChIKeyOWAXCEUTUJUCJR-UHFFFAOYSA-N
XLogP2.48
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[2-(2-bromophenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 49132987
ethyl 4-[2-(2-methylphenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 38151040
ethyl 1-[2-(2-bromophenyl)ethylcarbamoyl]piperidine-4-carboxylate
CID 48964132
4-(2-aminoethyl)-N-[2-(2-bromophenyl)ethyl]piperazine-1-carboxamide
CID 108900519
ethyl 4-[(2-bromophenyl)methyl]piperazine-1-carboxylate
CID 782501
ethyl 4-(2-anilinoethylcarbamoyl)piperazine-1-carboxylate
CID 6734798
N-[2-(2-bromophenyl)ethyl]-3-(1-hydroxyethyl)pyrrolidine-1-carboxamide
CID 86788748
N-[2-(2-bromophenyl)ethyl]-4-(furan-2-carbonyl)piperazine-1-carboxamide
CID 48964145
ethyl 4-[2-(4-sulfamoylphenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 108989656
ethyl 3-[2-(2-bromophenyl)ethylcarbamoylamino]propanoate
CID 108900641
tert-butyl 4-[(2-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate
CID 54156094
tert-butyl 4-[2-(2-chlorophenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 108900441

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-bromophenyl)ethylcarbamoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(2-bromophenyl)ethylcarbamoyl]piperazine-1-carboxylate (CID 49132871) is ethyl 4-[2-(2-bromophenyl)ethylcarbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2-bromophenyl)ethylcarbamoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(2-bromophenyl)ethylcarbamoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)NCCc2ccccc2Br)CC1.
What is the InChIKey of ethyl 4-[2-(2-bromophenyl)ethylcarbamoyl]piperazine-1-carboxylate?
The InChIKey is OWAXCEUTUJUCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O3/c1-2-23-16(22)20-11-9-19(10-12-20)15(21)18-8-7-13-5-3-4-6-14(13)17/h3-6H,2,7-12H2,1H3,(H,18,21).
What are the key properties of ethyl 4-[2-(2-bromophenyl)ethylcarbamoyl]piperazine-1-carboxylate?
ethyl 4-[2-(2-bromophenyl)ethylcarbamoyl]piperazine-1-carboxylate has a molecular weight of 384.27 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-bromophenyl)ethylcarbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 49132871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).