methyl 3-bromo-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoate

C14H19BrN2O3 — CID 66598169

IUPACmethyl 3-bromo-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(CCO)CC2)c(Br)c1
InChIInChI=1S/C14H19BrN2O3/c1-20-14(19)11-2-3-13(12(15)10-11)17-6-4-16(5-7-17)8-9-18/h2-3,10,18H,4-9H2,1H3
InChIKeyUGSCPGWSBNUYDP-UHFFFAOYSA-N
MW343.22 g/mol
LogP1.35
Rot. Bonds4

About methyl 3-bromo-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoate

methyl 3-bromo-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoate (PubChem CID 66598169) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is methyl 3-bromo-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoate
PubChem CID66598169
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Namemethyl 3-bromo-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(CCO)CC2)c(Br)c1
InChIInChI=1S/C14H19BrN2O3/c1-20-14(19)11-2-3-13(12(15)10-11)17-6-4-16(5-7-17)8-9-18/h2-3,10,18H,4-9H2,1H3
InChIKeyUGSCPGWSBNUYDP-UHFFFAOYSA-N
XLogP1.35
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoate
CID 110027492
methyl 2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 82582407
3-bromo-4-(4-propylpiperazin-1-yl)benzenecarbothioamide
CID 82804418
5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzaldehyde
CID 114061206
methyl 3-chloro-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-yl]benzoate
CID 163391609
methyl 3-bromo-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate
CID 168708420
5-methoxycarbonyl-2-pyrrolidin-1-ylbenzoic acid
CID 168515414
methyl 3-bromo-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzoate
CID 106325557
ethyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoate
CID 141462243
methyl 4-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]benzoate
CID 26382410
methyl 3-bromo-4-[(4,4-dimethylpiperidin-1-yl)methyl]benzoate
CID 102767604
methyl 3-amino-4-[4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 61311117

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoate?
The IUPAC name of methyl 3-bromo-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoate (CID 66598169) is methyl 3-bromo-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(CCO)CC2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoate?
The InChIKey is UGSCPGWSBNUYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-20-14(19)11-2-3-13(12(15)10-11)17-6-4-16(5-7-17)8-9-18/h2-3,10,18H,4-9H2,1H3.
What are the key properties of methyl 3-bromo-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoate?
methyl 3-bromo-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoate has a molecular weight of 343.22 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoate is sourced from PubChem (CID 66598169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).