ethyl 2-[[5-(4-formylpiperazin-1-yl)pyridine-2-carbonyl]amino]benzoate

C20H22N4O4 — CID 109187201

IUPACethyl 2-[[5-(4-formylpiperazin-1-yl)pyridine-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1ccc(N2CCN(C=O)CC2)cn1
InChIInChI=1S/C20H22N4O4/c1-2-28-20(27)16-5-3-4-6-17(16)22-19(26)18-8-7-15(13-21-18)24-11-9-23(14-25)10-12-24/h3-8,13-14H,2,9-12H2,1H3,(H,22,26)
InChIKeyLIRDCVZYSLQZAY-UHFFFAOYSA-N
MW382.42 g/mol
LogP1.79
Rot. Bonds6

About ethyl 2-[[5-(4-formylpiperazin-1-yl)pyridine-2-carbonyl]amino]benzoate

ethyl 2-[[5-(4-formylpiperazin-1-yl)pyridine-2-carbonyl]amino]benzoate (PubChem CID 109187201) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is ethyl 2-[[5-(4-formylpiperazin-1-yl)pyridine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[5-(4-formylpiperazin-1-yl)pyridine-2-carbonyl]amino]benzoate
PubChem CID109187201
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Nameethyl 2-[[5-(4-formylpiperazin-1-yl)pyridine-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1ccc(N2CCN(C=O)CC2)cn1
InChIInChI=1S/C20H22N4O4/c1-2-28-20(27)16-5-3-4-6-17(16)22-19(26)18-8-7-15(13-21-18)24-11-9-23(14-25)10-12-24/h3-8,13-14H,2,9-12H2,1H3,(H,22,26)
InChIKeyLIRDCVZYSLQZAY-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
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

ethyl 2-[[6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109367561
5-(4-formylpiperazin-1-yl)-N-(2,3,4-trifluorophenyl)pyridine-2-carboxamide
CID 109187206
ethyl 2-[[5-(propan-2-ylamino)pyridine-2-carbonyl]amino]benzoate
CID 109179823
ethyl 2-[[5-(cyclopropylamino)pyridine-2-carbonyl]amino]benzoate
CID 109180218
ethyl 2-[[3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108961167
ethyl 2-[[5-(2-methoxyethylamino)pyridine-2-carbonyl]amino]benzoate
CID 109184186
ethyl 2-[(5-morpholin-4-ylpyridine-3-carbonyl)amino]benzoate
CID 109228723
ethyl 2-[(2-piperidin-1-ylpyrimidine-5-carbonyl)amino]benzoate
CID 109250266
ethyl 2-[[5-(pentylamino)pyridine-2-carbonyl]amino]benzoate
CID 109195914
5-(4-ethylpiperazin-1-yl)-N-(2-methoxyphenyl)pyridine-2-carboxamide
CID 109186854
ethyl 2-[[(Z)-2-cyano-3-(4-phenylpiperazin-1-yl)prop-2-enoyl]amino]benzoate
CID 108827151
ethyl 2-[[2-(4-formylpiperazin-1-yl)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112914805

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(4-formylpiperazin-1-yl)pyridine-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[5-(4-formylpiperazin-1-yl)pyridine-2-carbonyl]amino]benzoate (CID 109187201) is ethyl 2-[[5-(4-formylpiperazin-1-yl)pyridine-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[5-(4-formylpiperazin-1-yl)pyridine-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[5-(4-formylpiperazin-1-yl)pyridine-2-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1ccc(N2CCN(C=O)CC2)cn1.
What is the InChIKey of ethyl 2-[[5-(4-formylpiperazin-1-yl)pyridine-2-carbonyl]amino]benzoate?
The InChIKey is LIRDCVZYSLQZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-2-28-20(27)16-5-3-4-6-17(16)22-19(26)18-8-7-15(13-21-18)24-11-9-23(14-25)10-12-24/h3-8,13-14H,2,9-12H2,1H3,(H,22,26).
What are the key properties of ethyl 2-[[5-(4-formylpiperazin-1-yl)pyridine-2-carbonyl]amino]benzoate?
ethyl 2-[[5-(4-formylpiperazin-1-yl)pyridine-2-carbonyl]amino]benzoate has a molecular weight of 382.42 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(4-formylpiperazin-1-yl)pyridine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 109187201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).