methyl 2-methoxy-5-piperazin-1-ylbenzoate

C13H18N2O3 — CID 119025550

IUPACmethyl 2-methoxy-5-piperazin-1-ylbenzoate
SMILESCOC(=O)c1cc(N2CCNCC2)ccc1OC
InChIInChI=1S/C13H18N2O3/c1-17-12-4-3-10(9-11(12)13(16)18-2)15-7-5-14-6-8-15/h3-4,9,14H,5-8H2,1-2H3
InChIKeyUKAIJZBBWJEMSK-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.89
Rot. Bonds3

About methyl 2-methoxy-5-piperazin-1-ylbenzoate

methyl 2-methoxy-5-piperazin-1-ylbenzoate (PubChem CID 119025550) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl 2-methoxy-5-piperazin-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-5-piperazin-1-ylbenzoate
PubChem CID119025550
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namemethyl 2-methoxy-5-piperazin-1-ylbenzoate
SMILESCOC(=O)c1cc(N2CCNCC2)ccc1OC
InChIInChI=1S/C13H18N2O3/c1-17-12-4-3-10(9-11(12)13(16)18-2)15-7-5-14-6-8-15/h3-4,9,14H,5-8H2,1-2H3
InChIKeyUKAIJZBBWJEMSK-UHFFFAOYSA-N
XLogP0.89
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze methyl 2-methoxy-5-piperazin-1-ylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-5-piperazin-1-ylbenzoate?
The IUPAC name of methyl 2-methoxy-5-piperazin-1-ylbenzoate (CID 119025550) is methyl 2-methoxy-5-piperazin-1-ylbenzoate.
What is the SMILES notation for methyl 2-methoxy-5-piperazin-1-ylbenzoate?
The canonical SMILES for methyl 2-methoxy-5-piperazin-1-ylbenzoate is COC(=O)c1cc(N2CCNCC2)ccc1OC.
What is the InChIKey of methyl 2-methoxy-5-piperazin-1-ylbenzoate?
The InChIKey is UKAIJZBBWJEMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-17-12-4-3-10(9-11(12)13(16)18-2)15-7-5-14-6-8-15/h3-4,9,14H,5-8H2,1-2H3.
What are the key properties of methyl 2-methoxy-5-piperazin-1-ylbenzoate?
methyl 2-methoxy-5-piperazin-1-ylbenzoate has a molecular weight of 250.30 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-5-piperazin-1-ylbenzoate is sourced from PubChem (CID 119025550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).