ethyl 4-[[2-(4-formylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate

C20H22N4O4 — CID 109208836

IUPACethyl 4-[[2-(4-formylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccnc(C(=O)N3CCN(C=O)CC3)c2)cc1
InChIInChI=1S/C20H22N4O4/c1-2-28-20(27)15-3-5-16(6-4-15)22-17-7-8-21-18(13-17)19(26)24-11-9-23(14-25)10-12-24/h3-8,13-14H,2,9-12H2,1H3,(H,21,22)
InChIKeyUWWJOIOSZCZOOS-UHFFFAOYSA-N
MW382.42 g/mol
LogP1.92
Rot. Bonds6

About ethyl 4-[[2-(4-formylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate

ethyl 4-[[2-(4-formylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate (PubChem CID 109208836) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is ethyl 4-[[2-(4-formylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-formylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate
PubChem CID109208836
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Nameethyl 4-[[2-(4-formylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccnc(C(=O)N3CCN(C=O)CC3)c2)cc1
InChIInChI=1S/C20H22N4O4/c1-2-28-20(27)15-3-5-16(6-4-15)22-17-7-8-21-18(13-17)19(26)24-11-9-23(14-25)10-12-24/h3-8,13-14H,2,9-12H2,1H3,(H,21,22)
InChIKeyUWWJOIOSZCZOOS-UHFFFAOYSA-N
XLogP1.92
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[4-(3-chloro-4-methylanilino)pyridine-2-carbonyl]piperazine-1-carbaldehyde
CID 109208797
4-[4-[4-(dimethylamino)anilino]pyridine-2-carbonyl]piperazine-1-carbaldehyde
CID 109208824
methyl 3-[[2-(4-formylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate
CID 109208822
4-[4-(2,6-diethylanilino)pyridine-2-carbonyl]piperazine-1-carbaldehyde
CID 109208785
methyl 4-[[2-(azepane-1-carbonyl)-4-pyridinyl]amino]benzoate
CID 109218594
ethyl 2-[[2-(4-acetylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate
CID 109209133
ethyl 4-[4-(3-methylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate
CID 109215913
4-[4-(cyclopropylamino)pyridine-2-carbonyl]piperazine-1-carbaldehyde
CID 109201896
ethyl 4-[[4-(4-acetylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109303228
methyl 4-[[4-(4-formylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109302944
azepan-1-yl-[4-(4-ethylanilino)-2-pyridinyl]methanone
CID 109218552
ethyl 4-[4-(cyclopropylamino)pyridine-2-carbonyl]piperazine-1-carboxylate
CID 109201937

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-formylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(4-formylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate (CID 109208836) is ethyl 4-[[2-(4-formylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(4-formylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(4-formylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate is CCOC(=O)c1ccc(Nc2ccnc(C(=O)N3CCN(C=O)CC3)c2)cc1.
What is the InChIKey of ethyl 4-[[2-(4-formylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate?
The InChIKey is UWWJOIOSZCZOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-2-28-20(27)15-3-5-16(6-4-15)22-17-7-8-21-18(13-17)19(26)24-11-9-23(14-25)10-12-24/h3-8,13-14H,2,9-12H2,1H3,(H,21,22).
What are the key properties of ethyl 4-[[2-(4-formylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate?
ethyl 4-[[2-(4-formylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate has a molecular weight of 382.42 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-formylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate is sourced from PubChem (CID 109208836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).