ethyl 5-chloro-6-[4-[(4-methylphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate

C20H23ClN4O3 — CID 24751998

IUPACethyl 5-chloro-6-[4-[(4-methylphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccc(C)cc3)CC2)c(Cl)c1
InChIInChI=1S/C20H23ClN4O3/c1-3-28-19(26)15-12-17(21)18(22-13-15)24-8-10-25(11-9-24)20(27)23-16-6-4-14(2)5-7-16/h4-7,12-13H,3,8-11H2,1-2H3,(H,23,27)
InChIKeyKBFVIGACRYUKGX-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.57
Rot. Bonds4

About ethyl 5-chloro-6-[4-[(4-methylphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate

ethyl 5-chloro-6-[4-[(4-methylphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 24751998) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is ethyl 5-chloro-6-[4-[(4-methylphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-[4-[(4-methylphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID24751998
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Nameethyl 5-chloro-6-[4-[(4-methylphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccc(C)cc3)CC2)c(Cl)c1
InChIInChI=1S/C20H23ClN4O3/c1-3-28-19(26)15-12-17(21)18(22-13-15)24-8-10-25(11-9-24)20(27)23-16-6-4-14(2)5-7-16/h4-7,12-13H,3,8-11H2,1-2H3,(H,23,27)
InChIKeyKBFVIGACRYUKGX-UHFFFAOYSA-N
XLogP3.57
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-6-[4-[(4-methylphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[4-[(4-methylphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate (CID 24751998) is ethyl 5-chloro-6-[4-[(4-methylphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-[4-[(4-methylphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[4-[(4-methylphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccc(C)cc3)CC2)c(Cl)c1.
What is the InChIKey of ethyl 5-chloro-6-[4-[(4-methylphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is KBFVIGACRYUKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c1-3-28-19(26)15-12-17(21)18(22-13-15)24-8-10-25(11-9-24)20(27)23-16-6-4-14(2)5-7-16/h4-7,12-13H,3,8-11H2,1-2H3,(H,23,27).
What are the key properties of ethyl 5-chloro-6-[4-[(4-methylphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
ethyl 5-chloro-6-[4-[(4-methylphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 402.88 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-6-[4-[(4-methylphenyl)carbamoyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 24751998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).