ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate

C20H23ClN4O3 — CID 24751581

IUPACethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)NCc3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C20H23ClN4O3/c1-2-28-19(26)16-12-17(21)18(22-14-16)24-8-10-25(11-9-24)20(27)23-13-15-6-4-3-5-7-15/h3-7,12,14H,2,8-11,13H2,1H3,(H,23,27)
InChIKeyUHJQCDCBQBOJMA-UHFFFAOYSA-N
MW402.88 g/mol
LogP2.94
Rot. Bonds5

About ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate

ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate (PubChem CID 24751581) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate
PubChem CID24751581
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Nameethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)NCc3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C20H23ClN4O3/c1-2-28-19(26)16-12-17(21)18(22-14-16)24-8-10-25(11-9-24)20(27)23-13-15-6-4-3-5-7-15/h3-7,12,14H,2,8-11,13H2,1H3,(H,23,27)
InChIKeyUHJQCDCBQBOJMA-UHFFFAOYSA-N
XLogP2.94
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate (CID 24751581) is ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate is CCOC(=O)c1cnc(N2CCN(C(=O)NCc3ccccc3)CC2)c(Cl)c1.
What is the InChIKey of ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate?
The InChIKey is UHJQCDCBQBOJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c1-2-28-19(26)16-12-17(21)18(22-14-16)24-8-10-25(11-9-24)20(27)23-13-15-6-4-3-5-7-15/h3-7,12,14H,2,8-11,13H2,1H3,(H,23,27).
What are the key properties of ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate?
ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate has a molecular weight of 402.88 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(benzylcarbamoyl)piperazin-1-yl]-5-chloropyridine-3-carboxylate is sourced from PubChem (CID 24751581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).