ethyl 4-[5-(2-ethylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate

C21H26N4O3 — CID 109238304

IUPACethyl 4-[5-(2-ethylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cncc(Nc3ccccc3CC)c2)CC1
InChIInChI=1S/C21H26N4O3/c1-3-16-7-5-6-8-19(16)23-18-13-17(14-22-15-18)20(26)24-9-11-25(12-10-24)21(27)28-4-2/h5-8,13-15,23H,3-4,9-12H2,1-2H3
InChIKeyCESXMIHERRLOJG-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.30
Rot. Bonds5

About ethyl 4-[5-(2-ethylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[5-(2-ethylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 109238304) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is ethyl 4-[5-(2-ethylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-(2-ethylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate
PubChem CID109238304
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Nameethyl 4-[5-(2-ethylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cncc(Nc3ccccc3CC)c2)CC1
InChIInChI=1S/C21H26N4O3/c1-3-16-7-5-6-8-19(16)23-18-13-17(14-22-15-18)20(26)24-9-11-25(12-10-24)21(27)28-4-2/h5-8,13-15,23H,3-4,9-12H2,1-2H3
InChIKeyCESXMIHERRLOJG-UHFFFAOYSA-N
XLogP3.30
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[5-(2-propan-2-ylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 109238308
ethyl 2-[[5-(4-acetylpiperazine-1-carbonyl)-3-pyridinyl]amino]benzoate
CID 109231144
[5-(2-ethylanilino)-3-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109238611
ethyl 4-[5-(3-acetylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 109238322
ethyl 4-[5-(2,6-difluoroanilino)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 109238333
[5-(2-ethoxyanilino)-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109230172
ethyl 4-[5-[(2-methylphenyl)carbamoyl]pyridine-3-carbonyl]piperazine-1-carboxylate
CID 109106680
methyl 2-[[5-(4-acetylpiperazine-1-carbonyl)-3-pyridinyl]amino]benzoate
CID 109231125
[5-(2-methylanilino)-3-pyridinyl]-piperidin-1-ylmethanone
CID 109226338
1-[4-[5-(2-propan-2-ylanilino)pyridine-3-carbonyl]piperazin-1-yl]ethanone
CID 109231087
(4-methylpiperazin-1-yl)-[5-[2-(trifluoromethyl)anilino]-3-pyridinyl]methanone
CID 109230180
4-[5-(2-methoxyanilino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230814

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(2-ethylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-(2-ethylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate (CID 109238304) is ethyl 4-[5-(2-ethylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-(2-ethylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-(2-ethylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cncc(Nc3ccccc3CC)c2)CC1.
What is the InChIKey of ethyl 4-[5-(2-ethylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is CESXMIHERRLOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-3-16-7-5-6-8-19(16)23-18-13-17(14-22-15-18)20(26)24-9-11-25(12-10-24)21(27)28-4-2/h5-8,13-15,23H,3-4,9-12H2,1-2H3.
What are the key properties of ethyl 4-[5-(2-ethylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[5-(2-ethylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(2-ethylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 109238304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).