ethyl 2-(4-bromophenyl)-2-piperazin-1-ylbutanoate

C16H23BrN2O2 — CID 61002494

IUPACethyl 2-(4-bromophenyl)-2-piperazin-1-ylbutanoate
SMILESCCOC(=O)C(CC)(c1ccc(Br)cc1)N1CCNCC1
InChIInChI=1S/C16H23BrN2O2/c1-3-16(15(20)21-4-2,19-11-9-18-10-12-19)13-5-7-14(17)8-6-13/h5-8,18H,3-4,9-12H2,1-2H3
InChIKeyJNSFTXCQSSDNBN-UHFFFAOYSA-N
MW355.28 g/mol
LogP2.52
Rot. Bonds5

About ethyl 2-(4-bromophenyl)-2-piperazin-1-ylbutanoate

ethyl 2-(4-bromophenyl)-2-piperazin-1-ylbutanoate (PubChem CID 61002494) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is ethyl 2-(4-bromophenyl)-2-piperazin-1-ylbutanoate.

Molecular Properties

Compound Nameethyl 2-(4-bromophenyl)-2-piperazin-1-ylbutanoate
PubChem CID61002494
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Nameethyl 2-(4-bromophenyl)-2-piperazin-1-ylbutanoate
SMILESCCOC(=O)C(CC)(c1ccc(Br)cc1)N1CCNCC1
InChIInChI=1S/C16H23BrN2O2/c1-3-16(15(20)21-4-2,19-11-9-18-10-12-19)13-5-7-14(17)8-6-13/h5-8,18H,3-4,9-12H2,1-2H3
InChIKeyJNSFTXCQSSDNBN-UHFFFAOYSA-N
XLogP2.52
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-bromophenyl)-2-piperazin-1-ylpropanoate
CID 61002025
methyl 2-(4-methylphenyl)-2-piperazin-1-ylbutanoate
CID 61001766
ethyl (2R)-2-amino-2-(4-bromophenyl)propanoate
CID 10730860
ethyl 2-(5-fluoro-2-pyridinyl)-2-piperazin-1-ylbutanoate
CID 115938867
ethyl 2-(3-bromo-4-fluorophenyl)-2-piperazin-1-ylpropanoate
CID 62915911
ethyl 2-methyl-2-piperazin-1-ylbutanoate
CID 61001895
ethyl 2-(4-bromophenyl)-2-hydroxybutanoate
CID 62215036
ethane;ethyl 2-(4-bromophenyl)-2-methylpropanoate
CID 144556613
ethyl 2-(1,4-diazepan-1-yl)-2-phenylpropanoate
CID 60992972
diethyl 2-(4-bromophenyl)-2-(hydroxymethyl)propanedioate
CID 170992989
ethyl 2-(3-fluorophenyl)-2-piperazin-1-ylpropanoate
CID 61002608
2-(4-bromophenyl)-2-ethoxycarbonyl-4-hydroxybutanoic acid
CID 103975020

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromophenyl)-2-piperazin-1-ylbutanoate?
The IUPAC name of ethyl 2-(4-bromophenyl)-2-piperazin-1-ylbutanoate (CID 61002494) is ethyl 2-(4-bromophenyl)-2-piperazin-1-ylbutanoate.
What is the SMILES notation for ethyl 2-(4-bromophenyl)-2-piperazin-1-ylbutanoate?
The canonical SMILES for ethyl 2-(4-bromophenyl)-2-piperazin-1-ylbutanoate is CCOC(=O)C(CC)(c1ccc(Br)cc1)N1CCNCC1.
What is the InChIKey of ethyl 2-(4-bromophenyl)-2-piperazin-1-ylbutanoate?
The InChIKey is JNSFTXCQSSDNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-3-16(15(20)21-4-2,19-11-9-18-10-12-19)13-5-7-14(17)8-6-13/h5-8,18H,3-4,9-12H2,1-2H3.
What are the key properties of ethyl 2-(4-bromophenyl)-2-piperazin-1-ylbutanoate?
ethyl 2-(4-bromophenyl)-2-piperazin-1-ylbutanoate has a molecular weight of 355.28 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromophenyl)-2-piperazin-1-ylbutanoate is sourced from PubChem (CID 61002494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).