methyl 2-[1-(2-bromophenyl)-4-methylpiperazin-2-yl]acetate

C14H19BrN2O2 — CID 84607967

IUPACmethyl 2-[1-(2-bromophenyl)-4-methylpiperazin-2-yl]acetate
SMILESCOC(=O)CC1CN(C)CCN1c1ccccc1Br
InChIInChI=1S/C14H19BrN2O2/c1-16-7-8-17(11(10-16)9-14(18)19-2)13-6-4-3-5-12(13)15/h3-6,11H,7-10H2,1-2H3
InChIKeyRDDWPQOFXWXHFE-UHFFFAOYSA-N
MW327.22 g/mol
LogP2.13
Rot. Bonds3

About methyl 2-[1-(2-bromophenyl)-4-methylpiperazin-2-yl]acetate

methyl 2-[1-(2-bromophenyl)-4-methylpiperazin-2-yl]acetate (PubChem CID 84607967) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is methyl 2-[1-(2-bromophenyl)-4-methylpiperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(2-bromophenyl)-4-methylpiperazin-2-yl]acetate
PubChem CID84607967
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Namemethyl 2-[1-(2-bromophenyl)-4-methylpiperazin-2-yl]acetate
SMILESCOC(=O)CC1CN(C)CCN1c1ccccc1Br
InChIInChI=1S/C14H19BrN2O2/c1-16-7-8-17(11(10-16)9-14(18)19-2)13-6-4-3-5-12(13)15/h3-6,11H,7-10H2,1-2H3
InChIKeyRDDWPQOFXWXHFE-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2-bromophenyl)-4-methylpiperazin-2-yl]acetate?
The IUPAC name of methyl 2-[1-(2-bromophenyl)-4-methylpiperazin-2-yl]acetate (CID 84607967) is methyl 2-[1-(2-bromophenyl)-4-methylpiperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-(2-bromophenyl)-4-methylpiperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-(2-bromophenyl)-4-methylpiperazin-2-yl]acetate is COC(=O)CC1CN(C)CCN1c1ccccc1Br.
What is the InChIKey of methyl 2-[1-(2-bromophenyl)-4-methylpiperazin-2-yl]acetate?
The InChIKey is RDDWPQOFXWXHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-16-7-8-17(11(10-16)9-14(18)19-2)13-6-4-3-5-12(13)15/h3-6,11H,7-10H2,1-2H3.
What are the key properties of methyl 2-[1-(2-bromophenyl)-4-methylpiperazin-2-yl]acetate?
methyl 2-[1-(2-bromophenyl)-4-methylpiperazin-2-yl]acetate has a molecular weight of 327.22 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2-bromophenyl)-4-methylpiperazin-2-yl]acetate is sourced from PubChem (CID 84607967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).