methyl 3-bromo-5-(4-ethylpiperazin-1-yl)benzoate

C14H19BrN2O2 — CID 155804241

IUPACmethyl 3-bromo-5-(4-ethylpiperazin-1-yl)benzoate
SMILESCCN1CCN(c2cc(Br)cc(C(=O)OC)c2)CC1
InChIInChI=1S/C14H19BrN2O2/c1-3-16-4-6-17(7-5-16)13-9-11(14(18)19-2)8-12(15)10-13/h8-10H,3-7H2,1-2H3
InChIKeyMAPHRTQFEAHQER-UHFFFAOYSA-N
MW327.22 g/mol
LogP2.38
Rot. Bonds3

About methyl 3-bromo-5-(4-ethylpiperazin-1-yl)benzoate

methyl 3-bromo-5-(4-ethylpiperazin-1-yl)benzoate (PubChem CID 155804241) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is methyl 3-bromo-5-(4-ethylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-5-(4-ethylpiperazin-1-yl)benzoate
PubChem CID155804241
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Namemethyl 3-bromo-5-(4-ethylpiperazin-1-yl)benzoate
SMILESCCN1CCN(c2cc(Br)cc(C(=O)OC)c2)CC1
InChIInChI=1S/C14H19BrN2O2/c1-3-16-4-6-17(7-5-16)13-9-11(14(18)19-2)8-12(15)10-13/h8-10H,3-7H2,1-2H3
InChIKeyMAPHRTQFEAHQER-UHFFFAOYSA-N
XLogP2.38
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate
CID 146208889
ethanamine;methyl 3-fluoro-5-piperidin-1-ylbenzoate
CID 176932758
3-bromo-5-(4-methylpiperazin-1-yl)benzoic acid
CID 102822638
3-bromo-5-(4-ethylpiperazin-1-yl)benzonitrile
CID 102815136
methyl 4-[[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]carbamoyl]benzoate
CID 36563389
dimethyl 5-(4,4-difluoropiperidin-1-yl)benzene-1,3-dicarboxylate
CID 57496007
3-bromo-5-(4-tert-butylpiperazin-1-yl)benzoic acid
CID 102822848
methyl 3-(aminomethyl)-5-pyrrolidin-1-ylbenzoate
CID 118394765
3,5-dibromo-N-[4-(4-ethylpiperazin-1-yl)phenyl]-2-methoxybenzamide
CID 21216580
1-(3,5-dimethoxyphenyl)-4-ethylpiperazine
CID 143598581
methyl 2-(4-ethylpiperazin-1-yl)benzoate
CID 99973041
ethane;methyl 3-bromo-5-methylbenzoate
CID 143959951

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-(4-ethylpiperazin-1-yl)benzoate?
The IUPAC name of methyl 3-bromo-5-(4-ethylpiperazin-1-yl)benzoate (CID 155804241) is methyl 3-bromo-5-(4-ethylpiperazin-1-yl)benzoate.
What is the SMILES notation for methyl 3-bromo-5-(4-ethylpiperazin-1-yl)benzoate?
The canonical SMILES for methyl 3-bromo-5-(4-ethylpiperazin-1-yl)benzoate is CCN1CCN(c2cc(Br)cc(C(=O)OC)c2)CC1.
What is the InChIKey of methyl 3-bromo-5-(4-ethylpiperazin-1-yl)benzoate?
The InChIKey is MAPHRTQFEAHQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-3-16-4-6-17(7-5-16)13-9-11(14(18)19-2)8-12(15)10-13/h8-10H,3-7H2,1-2H3.
What are the key properties of methyl 3-bromo-5-(4-ethylpiperazin-1-yl)benzoate?
methyl 3-bromo-5-(4-ethylpiperazin-1-yl)benzoate has a molecular weight of 327.22 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-(4-ethylpiperazin-1-yl)benzoate is sourced from PubChem (CID 155804241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).