methyl 6-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyridine-2-carboxylate

C20H23N3O3 — CID 46394483

IUPACmethyl 6-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)n1
InChIInChI=1S/C20H23N3O3/c1-14-6-4-9-18(15(14)2)22-10-12-23(13-11-22)19(24)16-7-5-8-17(21-16)20(25)26-3/h4-9H,10-13H2,1-3H3
InChIKeyIEOQMKKJBVYKRS-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.45
Rot. Bonds3

About methyl 6-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyridine-2-carboxylate

methyl 6-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyridine-2-carboxylate (PubChem CID 46394483) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl 6-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyridine-2-carboxylate
PubChem CID46394483
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Namemethyl 6-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)n1
InChIInChI=1S/C20H23N3O3/c1-14-6-4-9-18(15(14)2)22-10-12-23(13-11-22)19(24)16-7-5-8-17(21-16)20(25)26-3/h4-9H,10-13H2,1-3H3
InChIKeyIEOQMKKJBVYKRS-UHFFFAOYSA-N
XLogP2.45
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyridine-2-carboxylate (CID 46394483) is methyl 6-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyridine-2-carboxylate is COC(=O)c1cccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)n1.
What is the InChIKey of methyl 6-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyridine-2-carboxylate?
The InChIKey is IEOQMKKJBVYKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-14-6-4-9-18(15(14)2)22-10-12-23(13-11-22)19(24)16-7-5-8-17(21-16)20(25)26-3/h4-9H,10-13H2,1-3H3.
What are the key properties of methyl 6-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyridine-2-carboxylate?
methyl 6-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyridine-2-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyridine-2-carboxylate is sourced from PubChem (CID 46394483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).