methyl 3,4-dimethoxy-5-(4-methylpiperazin-1-yl)benzoate

C15H22N2O4 — CID 18958757

IUPACmethyl 3,4-dimethoxy-5-(4-methylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1cc(OC)c(OC)c(N2CCN(C)CC2)c1
InChIInChI=1S/C15H22N2O4/c1-16-5-7-17(8-6-16)12-9-11(15(18)21-4)10-13(19-2)14(12)20-3/h9-10H,5-8H2,1-4H3
InChIKeyGIEWOTXUUVUQBT-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.24
Rot. Bonds4

About methyl 3,4-dimethoxy-5-(4-methylpiperazin-1-yl)benzoate

methyl 3,4-dimethoxy-5-(4-methylpiperazin-1-yl)benzoate (PubChem CID 18958757) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl 3,4-dimethoxy-5-(4-methylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3,4-dimethoxy-5-(4-methylpiperazin-1-yl)benzoate
PubChem CID18958757
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Namemethyl 3,4-dimethoxy-5-(4-methylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1cc(OC)c(OC)c(N2CCN(C)CC2)c1
InChIInChI=1S/C15H22N2O4/c1-16-5-7-17(8-6-16)12-9-11(15(18)21-4)10-13(19-2)14(12)20-3/h9-10H,5-8H2,1-4H3
InChIKeyGIEWOTXUUVUQBT-UHFFFAOYSA-N
XLogP1.24
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dimethoxy-5-(4-methylpiperazin-1-yl)benzoate?
The IUPAC name of methyl 3,4-dimethoxy-5-(4-methylpiperazin-1-yl)benzoate (CID 18958757) is methyl 3,4-dimethoxy-5-(4-methylpiperazin-1-yl)benzoate.
What is the SMILES notation for methyl 3,4-dimethoxy-5-(4-methylpiperazin-1-yl)benzoate?
The canonical SMILES for methyl 3,4-dimethoxy-5-(4-methylpiperazin-1-yl)benzoate is COC(=O)c1cc(OC)c(OC)c(N2CCN(C)CC2)c1.
What is the InChIKey of methyl 3,4-dimethoxy-5-(4-methylpiperazin-1-yl)benzoate?
The InChIKey is GIEWOTXUUVUQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-16-5-7-17(8-6-16)12-9-11(15(18)21-4)10-13(19-2)14(12)20-3/h9-10H,5-8H2,1-4H3.
What are the key properties of methyl 3,4-dimethoxy-5-(4-methylpiperazin-1-yl)benzoate?
methyl 3,4-dimethoxy-5-(4-methylpiperazin-1-yl)benzoate has a molecular weight of 294.35 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dimethoxy-5-(4-methylpiperazin-1-yl)benzoate is sourced from PubChem (CID 18958757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).