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

C15H21BrN2O2 — CID 61002025

IUPACethyl 2-(4-bromophenyl)-2-piperazin-1-ylpropanoate
SMILESCCOC(=O)C(C)(c1ccc(Br)cc1)N1CCNCC1
InChIInChI=1S/C15H21BrN2O2/c1-3-20-14(19)15(2,18-10-8-17-9-11-18)12-4-6-13(16)7-5-12/h4-7,17H,3,8-11H2,1-2H3
InChIKeyPCQQFCTWSZHSJW-UHFFFAOYSA-N
MW341.25 g/mol
LogP2.13
Rot. Bonds4

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

ethyl 2-(4-bromophenyl)-2-piperazin-1-ylpropanoate (PubChem CID 61002025) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is ethyl 2-(4-bromophenyl)-2-piperazin-1-ylpropanoate.

Molecular Properties

Compound Nameethyl 2-(4-bromophenyl)-2-piperazin-1-ylpropanoate
PubChem CID61002025
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Nameethyl 2-(4-bromophenyl)-2-piperazin-1-ylpropanoate
SMILESCCOC(=O)C(C)(c1ccc(Br)cc1)N1CCNCC1
InChIInChI=1S/C15H21BrN2O2/c1-3-20-14(19)15(2,18-10-8-17-9-11-18)12-4-6-13(16)7-5-12/h4-7,17H,3,8-11H2,1-2H3
InChIKeyPCQQFCTWSZHSJW-UHFFFAOYSA-N
XLogP2.13
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-bromophenyl)-2-piperazin-1-ylbutanoate
CID 61002494
ethyl 2-(1,4-diazepan-1-yl)-2-phenylpropanoate
CID 60992972
ethyl 2-(3-bromo-4-fluorophenyl)-2-piperazin-1-ylpropanoate
CID 62915911
ethyl 2-(3-fluorophenyl)-2-piperazin-1-ylpropanoate
CID 61002608
ethyl 2-(2-fluorophenyl)-2-piperazin-1-ylpropanoate
CID 61002272
2-(4-ethoxyphenyl)-2-piperazin-1-ylpropanamide
CID 60992132
ethyl (2R)-2-amino-2-(4-bromophenyl)propanoate
CID 10730860
ethane;ethyl 2-(4-bromophenyl)-2-methylpropanoate
CID 144556613
ethyl 2-methyl-2-piperazin-1-ylbutanoate
CID 61001895
methyl 2-[4-(dimethylamino)phenyl]-2-piperazin-1-ylpropanoate
CID 61002598
methyl 2-(4-methylphenyl)-2-piperazin-1-ylbutanoate
CID 61001766
ethyl 3-(4-fluorophenyl)-2-methyl-2-piperazin-1-ylpropanoate
CID 114832094

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromophenyl)-2-piperazin-1-ylpropanoate?
The IUPAC name of ethyl 2-(4-bromophenyl)-2-piperazin-1-ylpropanoate (CID 61002025) is ethyl 2-(4-bromophenyl)-2-piperazin-1-ylpropanoate.
What is the SMILES notation for ethyl 2-(4-bromophenyl)-2-piperazin-1-ylpropanoate?
The canonical SMILES for ethyl 2-(4-bromophenyl)-2-piperazin-1-ylpropanoate is CCOC(=O)C(C)(c1ccc(Br)cc1)N1CCNCC1.
What is the InChIKey of ethyl 2-(4-bromophenyl)-2-piperazin-1-ylpropanoate?
The InChIKey is PCQQFCTWSZHSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-3-20-14(19)15(2,18-10-8-17-9-11-18)12-4-6-13(16)7-5-12/h4-7,17H,3,8-11H2,1-2H3.
What are the key properties of ethyl 2-(4-bromophenyl)-2-piperazin-1-ylpropanoate?
ethyl 2-(4-bromophenyl)-2-piperazin-1-ylpropanoate has a molecular weight of 341.25 g/mol, XLogP of 2.13, 4 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-ylpropanoate is sourced from PubChem (CID 61002025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).