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

C21H24N4O4 — CID 109209133

IUPACethyl 2-[[2-(4-acetylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ccnc(C(=O)N2CCN(C(C)=O)CC2)c1
InChIInChI=1S/C21H24N4O4/c1-3-29-21(28)17-6-4-5-7-18(17)23-16-8-9-22-19(14-16)20(27)25-12-10-24(11-13-25)15(2)26/h4-9,14H,3,10-13H2,1-2H3,(H,22,23)
InChIKeyCZVDVZKDZMKXOM-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.31
Rot. Bonds5

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

ethyl 2-[[2-(4-acetylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate (PubChem CID 109209133) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is ethyl 2-[[2-(4-acetylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-acetylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate
PubChem CID109209133
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Nameethyl 2-[[2-(4-acetylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ccnc(C(=O)N2CCN(C(C)=O)CC2)c1
InChIInChI=1S/C21H24N4O4/c1-3-29-21(28)17-6-4-5-7-18(17)23-16-8-9-22-19(14-16)20(27)25-12-10-24(11-13-25)15(2)26/h4-9,14H,3,10-13H2,1-2H3,(H,22,23)
InChIKeyCZVDVZKDZMKXOM-UHFFFAOYSA-N
XLogP2.31
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[2-(4-ethylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate
CID 109208518
ethyl 2-[[5-(4-acetylpiperazine-1-carbonyl)-3-pyridinyl]amino]benzoate
CID 109231144
ethyl 2-[[2-[(2-chlorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109220888
[4-(2-ethoxyanilino)-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109203739
ethyl 2-[[2-(azepane-1-carbonyl)pyridine-4-carbonyl]amino]benzoate
CID 109090798
[4-(2-ethoxyanilino)-2-pyridinyl]-piperidin-1-ylmethanone
CID 109204483
ethyl 4-[[2-(4-formylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate
CID 109208836
ethyl 2-[[2-[(2,5-dimethylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109219823
1-[4-[4-(3-methylanilino)pyridine-2-carbonyl]piperazin-1-yl]ethanone
CID 109209061
ethyl 4-[4-(3-methylanilino)pyridine-2-carbonyl]piperazine-1-carboxylate
CID 109215913
ethyl 2-[[2-[(2-cyanophenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109222691
ethyl 2-[[6-(4-ethylpiperazine-1-carbonyl)pyridazin-3-yl]amino]benzoate
CID 109116763

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-acetylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(4-acetylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate (CID 109209133) is ethyl 2-[[2-(4-acetylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(4-acetylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(4-acetylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate is CCOC(=O)c1ccccc1Nc1ccnc(C(=O)N2CCN(C(C)=O)CC2)c1.
What is the InChIKey of ethyl 2-[[2-(4-acetylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate?
The InChIKey is CZVDVZKDZMKXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-3-29-21(28)17-6-4-5-7-18(17)23-16-8-9-22-19(14-16)20(27)25-12-10-24(11-13-25)15(2)26/h4-9,14H,3,10-13H2,1-2H3,(H,22,23).
What are the key properties of ethyl 2-[[2-(4-acetylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate?
ethyl 2-[[2-(4-acetylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate has a molecular weight of 396.45 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-acetylpiperazine-1-carbonyl)-4-pyridinyl]amino]benzoate is sourced from PubChem (CID 109209133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).