ethyl 4-(4-bromo-2-chlorophenyl)piperazine-1-carboxylate

C13H16BrClN2O2 — CID 169336537

IUPACethyl 4-(4-bromo-2-chlorophenyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(Br)cc2Cl)CC1
InChIInChI=1S/C13H16BrClN2O2/c1-2-19-13(18)17-7-5-16(6-8-17)12-4-3-10(14)9-11(12)15/h3-4,9H,2,5-8H2,1H3
InChIKeyCJXDIZQWVVRIDE-UHFFFAOYSA-N
MW347.64 g/mol
LogP3.38
Rot. Bonds2

About ethyl 4-(4-bromo-2-chlorophenyl)piperazine-1-carboxylate

ethyl 4-(4-bromo-2-chlorophenyl)piperazine-1-carboxylate (PubChem CID 169336537) has the molecular formula C13H16BrClN2O2 and a molecular weight of 347.64 g/mol. Its IUPAC name is ethyl 4-(4-bromo-2-chlorophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-bromo-2-chlorophenyl)piperazine-1-carboxylate
PubChem CID169336537
Molecular FormulaC13H16BrClN2O2
Molecular Weight347.64 g/mol
Exact Mass346.01
IUPAC Nameethyl 4-(4-bromo-2-chlorophenyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(Br)cc2Cl)CC1
InChIInChI=1S/C13H16BrClN2O2/c1-2-19-13(18)17-7-5-16(6-8-17)12-4-3-10(14)9-11(12)15/h3-4,9H,2,5-8H2,1H3
InChIKeyCJXDIZQWVVRIDE-UHFFFAOYSA-N
XLogP3.38
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.64
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 5302992
ethyl 4-[2-(aminomethyl)-4-chlorophenyl]piperazine-1-carboxylate
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ethyl 4-(3,6-dichloropyridazin-4-yl)piperazine-1-carboxylate
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ethyl 4-(3-chloro-2-formylphenyl)piperazine-1-carboxylate
CID 107877137
ethyl 4-(2-iodo-4-nitrosophenyl)piperazine-1-carboxylate
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ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3591480
ethyl 4-[2-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazine-1-carboxylate
CID 168583525
ethyl 4-(2-cyano-4-methylphenyl)piperazine-1-carboxylate
CID 107928001
4-amino-3-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid
CID 107877589
ethyl 4-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperazine-1-carboxylate
CID 55348247
ethyl 4-(2-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate
CID 1481937
ethyl 4-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]piperazine-1-carboxylate
CID 107877088

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromo-2-chlorophenyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(4-bromo-2-chlorophenyl)piperazine-1-carboxylate (CID 169336537) is ethyl 4-(4-bromo-2-chlorophenyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-bromo-2-chlorophenyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(4-bromo-2-chlorophenyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc(Br)cc2Cl)CC1.
What is the InChIKey of ethyl 4-(4-bromo-2-chlorophenyl)piperazine-1-carboxylate?
The InChIKey is CJXDIZQWVVRIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2O2/c1-2-19-13(18)17-7-5-16(6-8-17)12-4-3-10(14)9-11(12)15/h3-4,9H,2,5-8H2,1H3.
What are the key properties of ethyl 4-(4-bromo-2-chlorophenyl)piperazine-1-carboxylate?
ethyl 4-(4-bromo-2-chlorophenyl)piperazine-1-carboxylate has a molecular weight of 347.64 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromo-2-chlorophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 169336537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).