ethyl 4-[6-(2,3-dimethylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate

C21H26N4O3 — CID 109160323

IUPACethyl 4-[6-(2,3-dimethylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(Nc3cccc(C)c3C)nc2)CC1
InChIInChI=1S/C21H26N4O3/c1-4-28-21(27)25-12-10-24(11-13-25)20(26)17-8-9-19(22-14-17)23-18-7-5-6-15(2)16(18)3/h5-9,14H,4,10-13H2,1-3H3,(H,22,23)
InChIKeyVQMWHVRYXDYSCZ-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.36
Rot. Bonds4

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

ethyl 4-[6-(2,3-dimethylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 109160323) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is ethyl 4-[6-(2,3-dimethylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-(2,3-dimethylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate
PubChem CID109160323
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Nameethyl 4-[6-(2,3-dimethylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(Nc3cccc(C)c3C)nc2)CC1
InChIInChI=1S/C21H26N4O3/c1-4-28-21(27)25-12-10-24(11-13-25)20(26)17-8-9-19(22-14-17)23-18-7-5-6-15(2)16(18)3/h5-9,14H,4,10-13H2,1-3H3,(H,22,23)
InChIKeyVQMWHVRYXDYSCZ-UHFFFAOYSA-N
XLogP3.36
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[2-(2,3-dimethylanilino)pyridine-4-carbonyl]piperazine-1-carboxylate
CID 109174269
ethyl 4-[6-(2-chloroanilino)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 109160333
ethyl 4-[6-(4-ethylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 109160325
ethyl 4-[4-[(2,3-dimethylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate
CID 43002330
ethyl 4-[4-(2,3-dimethylanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112898002
ethyl 4-[6-(pyridin-2-ylmethylamino)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 109157674
ethyl 4-[2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonyl]piperazine-1-carboxylate
CID 109255699
ethyl 4-[6-(3-phenylpropylamino)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 109160302
ethyl 4-[6-(2-methylanilino)pyridazine-3-carbonyl]piperazine-1-carboxylate
CID 109123868
ethyl 4-[3-(2,3-dimethylanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108950321
ethyl 4-[5-[(2-methylphenyl)carbamoyl]pyridine-3-carbonyl]piperazine-1-carboxylate
CID 109106680
ethyl 4-[2-(2-methoxyanilino)pyrimidine-5-carbonyl]piperazine-1-carboxylate
CID 109261901

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(2,3-dimethylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-(2,3-dimethylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate (CID 109160323) is ethyl 4-[6-(2,3-dimethylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-(2,3-dimethylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-(2,3-dimethylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(Nc3cccc(C)c3C)nc2)CC1.
What is the InChIKey of ethyl 4-[6-(2,3-dimethylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is VQMWHVRYXDYSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-4-28-21(27)25-12-10-24(11-13-25)20(26)17-8-9-19(22-14-17)23-18-7-5-6-15(2)16(18)3/h5-9,14H,4,10-13H2,1-3H3,(H,22,23).
What are the key properties of ethyl 4-[6-(2,3-dimethylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[6-(2,3-dimethylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(2,3-dimethylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 109160323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).