methyl 4-[3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]benzoate

C19H21N3O3 — CID 51103846

IUPACmethyl 4-[3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)c3cccnc3)C(C)C2)cc1
InChIInChI=1S/C19H21N3O3/c1-14-13-21(17-7-5-15(6-8-17)19(24)25-2)10-11-22(14)18(23)16-4-3-9-20-12-16/h3-9,12,14H,10-11,13H2,1-2H3
InChIKeyCTKBWOOLOFYWQL-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.22
Rot. Bonds3

About methyl 4-[3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]benzoate

methyl 4-[3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]benzoate (PubChem CID 51103846) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is methyl 4-[3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]benzoate
PubChem CID51103846
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Namemethyl 4-[3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)c3cccnc3)C(C)C2)cc1
InChIInChI=1S/C19H21N3O3/c1-14-13-21(17-7-5-15(6-8-17)19(24)25-2)10-11-22(14)18(23)16-4-3-9-20-12-16/h3-9,12,14H,10-11,13H2,1-2H3
InChIKeyCTKBWOOLOFYWQL-UHFFFAOYSA-N
XLogP2.22
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]benzoate?
The IUPAC name of methyl 4-[3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]benzoate (CID 51103846) is methyl 4-[3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(C(=O)c3cccnc3)C(C)C2)cc1.
What is the InChIKey of methyl 4-[3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]benzoate?
The InChIKey is CTKBWOOLOFYWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-14-13-21(17-7-5-15(6-8-17)19(24)25-2)10-11-22(14)18(23)16-4-3-9-20-12-16/h3-9,12,14H,10-11,13H2,1-2H3.
What are the key properties of methyl 4-[3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]benzoate?
methyl 4-[3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]benzoate has a molecular weight of 339.40 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-methyl-4-(pyridine-3-carbonyl)piperazin-1-yl]benzoate is sourced from PubChem (CID 51103846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).