ethyl 4-[[5-(4-acetylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate

C21H24N4O4 — CID 109231269

IUPACethyl 4-[[5-(4-acetylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cncc(N3CCN(C(C)=O)CC3)c2)cc1
InChIInChI=1S/C21H24N4O4/c1-3-29-21(28)16-4-6-18(7-5-16)23-20(27)17-12-19(14-22-13-17)25-10-8-24(9-11-25)15(2)26/h4-7,12-14H,3,8-11H2,1-2H3,(H,23,27)
InChIKeyOTACCWZAZILJNS-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.18
Rot. Bonds5

About ethyl 4-[[5-(4-acetylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate

ethyl 4-[[5-(4-acetylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate (PubChem CID 109231269) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is ethyl 4-[[5-(4-acetylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-(4-acetylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate
PubChem CID109231269
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Nameethyl 4-[[5-(4-acetylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cncc(N3CCN(C(C)=O)CC3)c2)cc1
InChIInChI=1S/C21H24N4O4/c1-3-29-21(28)16-4-6-18(7-5-16)23-20(27)17-12-19(14-22-13-17)25-10-8-24(9-11-25)15(2)26/h4-7,12-14H,3,8-11H2,1-2H3,(H,23,27)
InChIKeyOTACCWZAZILJNS-UHFFFAOYSA-N
XLogP2.18
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 ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[5-(4-acetylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[5-(4-acetylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate
CID 109231260
ethyl 4-[5-(1,3-benzodioxol-5-ylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate
CID 109238382
methyl 4-[[5-(4-formylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate
CID 109230985
N-(4-acetamidophenyl)-5-pyrrolidin-1-ylpyridine-3-carboxamide
CID 109225827
N-(4-acetamidophenyl)-5-(azepan-1-yl)pyridine-3-carboxamide
CID 109241376
ethyl 4-[[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbonyl]amino]benzoate
CID 3363290
N-(4-ethylphenyl)-5-(4-formylpiperazin-1-yl)pyridine-3-carboxamide
CID 109230941
ethyl 4-[5-[(2,4,6-trimethylphenyl)carbamoyl]-3-pyridinyl]piperazine-1-carboxylate
CID 109238366
ethyl 4-[[5-(diethylamino)pyridine-3-carbonyl]amino]benzoate
CID 109238980
5-(4-ethylpiperazin-1-yl)-N-(4-propan-2-yloxyphenyl)pyridine-3-carboxamide
CID 109230669
5-piperidin-1-yl-N-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxamide
CID 109226589
5-piperidin-1-yl-N-(4-piperidin-1-ylphenyl)pyridine-3-carboxamide
CID 109226590

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(4-acetylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[5-(4-acetylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate (CID 109231269) is ethyl 4-[[5-(4-acetylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-(4-acetylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-(4-acetylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cncc(N3CCN(C(C)=O)CC3)c2)cc1.
What is the InChIKey of ethyl 4-[[5-(4-acetylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate?
The InChIKey is OTACCWZAZILJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-3-29-21(28)16-4-6-18(7-5-16)23-20(27)17-12-19(14-22-13-17)25-10-8-24(9-11-25)15(2)26/h4-7,12-14H,3,8-11H2,1-2H3,(H,23,27).
What are the key properties of ethyl 4-[[5-(4-acetylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate?
ethyl 4-[[5-(4-acetylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate has a molecular weight of 396.45 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(4-acetylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 109231269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).