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

C14H19BrN2O2 — CID 782501

IUPACethyl 4-[(2-bromophenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C14H19BrN2O2/c1-2-19-14(18)17-9-7-16(8-10-17)11-12-5-3-4-6-13(12)15/h3-6H,2,7-11H2,1H3
InChIKeyJDPIRAVLLJXMLE-UHFFFAOYSA-N
MW327.22 g/mol
LogP2.72
Rot. Bonds3

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

ethyl 4-[(2-bromophenyl)methyl]piperazine-1-carboxylate (PubChem CID 782501) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is ethyl 4-[(2-bromophenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-bromophenyl)methyl]piperazine-1-carboxylate
PubChem CID782501
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Nameethyl 4-[(2-bromophenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C14H19BrN2O2/c1-2-19-14(18)17-9-7-16(8-10-17)11-12-5-3-4-6-13(12)15/h3-6H,2,7-11H2,1H3
InChIKeyJDPIRAVLLJXMLE-UHFFFAOYSA-N
XLogP2.72
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate
CID 107876825
ethyl 4-[(2-carbamothioylphenyl)methyl]piperazine-1-carboxylate
CID 107877007
ethyl 4-[2-(2-bromophenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 49132871
ethyl 4-[[1-[(2,6-dibromophenyl)methyl]-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 118306915
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 1112858
ethyl 4-[(5-bromo-2-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 2846055
1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 1126121
1-[(2-bromophenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine;oxalic acid
CID 17367315
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(1-methylcyclohexyl)methanone
CID 71179671
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 19331879
4-[(2-bromophenyl)methyl]-N-methylpiperazine-1-carbothioamide
CID 19291665
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 55827633

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-bromophenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2-bromophenyl)methyl]piperazine-1-carboxylate (CID 782501) is ethyl 4-[(2-bromophenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2-bromophenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2-bromophenyl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2ccccc2Br)CC1.
What is the InChIKey of ethyl 4-[(2-bromophenyl)methyl]piperazine-1-carboxylate?
The InChIKey is JDPIRAVLLJXMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-2-19-14(18)17-9-7-16(8-10-17)11-12-5-3-4-6-13(12)15/h3-6H,2,7-11H2,1H3.
What are the key properties of ethyl 4-[(2-bromophenyl)methyl]piperazine-1-carboxylate?
ethyl 4-[(2-bromophenyl)methyl]piperazine-1-carboxylate has a molecular weight of 327.22 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-bromophenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 782501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).