methyl 2-[3-(methylaminomethyl)piperazin-1-yl]benzoate

C14H21N3O2 — CID 117026977

IUPACmethyl 2-[3-(methylaminomethyl)piperazin-1-yl]benzoate
SMILESCNCC1CN(c2ccccc2C(=O)OC)CCN1
InChIInChI=1S/C14H21N3O2/c1-15-9-11-10-17(8-7-16-11)13-6-4-3-5-12(13)14(18)19-2/h3-6,11,15-16H,7-10H2,1-2H3
InChIKeyKQJPLGKTWQIUBO-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.47
Rot. Bonds4

About methyl 2-[3-(methylaminomethyl)piperazin-1-yl]benzoate

methyl 2-[3-(methylaminomethyl)piperazin-1-yl]benzoate (PubChem CID 117026977) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl 2-[3-(methylaminomethyl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-(methylaminomethyl)piperazin-1-yl]benzoate
PubChem CID117026977
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Namemethyl 2-[3-(methylaminomethyl)piperazin-1-yl]benzoate
SMILESCNCC1CN(c2ccccc2C(=O)OC)CCN1
InChIInChI=1S/C14H21N3O2/c1-15-9-11-10-17(8-7-16-11)13-6-4-3-5-12(13)14(18)19-2/h3-6,11,15-16H,7-10H2,1-2H3
InChIKeyKQJPLGKTWQIUBO-UHFFFAOYSA-N
XLogP0.47
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(methylaminomethyl)piperazin-1-yl]benzoate?
The IUPAC name of methyl 2-[3-(methylaminomethyl)piperazin-1-yl]benzoate (CID 117026977) is methyl 2-[3-(methylaminomethyl)piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 2-[3-(methylaminomethyl)piperazin-1-yl]benzoate?
The canonical SMILES for methyl 2-[3-(methylaminomethyl)piperazin-1-yl]benzoate is CNCC1CN(c2ccccc2C(=O)OC)CCN1.
What is the InChIKey of methyl 2-[3-(methylaminomethyl)piperazin-1-yl]benzoate?
The InChIKey is KQJPLGKTWQIUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-15-9-11-10-17(8-7-16-11)13-6-4-3-5-12(13)14(18)19-2/h3-6,11,15-16H,7-10H2,1-2H3.
What are the key properties of methyl 2-[3-(methylaminomethyl)piperazin-1-yl]benzoate?
methyl 2-[3-(methylaminomethyl)piperazin-1-yl]benzoate has a molecular weight of 263.34 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(methylaminomethyl)piperazin-1-yl]benzoate is sourced from PubChem (CID 117026977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).