ethyl 5-chloro-6-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate

C21H25ClN4O3 — CID 54585885

IUPACethyl 5-chloro-6-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)NCCc3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C21H25ClN4O3/c1-2-29-20(27)17-14-18(22)19(24-15-17)25-10-12-26(13-11-25)21(28)23-9-8-16-6-4-3-5-7-16/h3-7,14-15H,2,8-13H2,1H3,(H,23,28)
InChIKeySOVNFAORIRODGJ-UHFFFAOYSA-N
MW416.91 g/mol
LogP2.99
Rot. Bonds6

About ethyl 5-chloro-6-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate

ethyl 5-chloro-6-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 54585885) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is ethyl 5-chloro-6-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate
PubChem CID54585885
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC Nameethyl 5-chloro-6-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)NCCc3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C21H25ClN4O3/c1-2-29-20(27)17-14-18(22)19(24-15-17)25-10-12-26(13-11-25)21(28)23-9-8-16-6-4-3-5-7-16/h3-7,14-15H,2,8-13H2,1H3,(H,23,28)
InChIKeySOVNFAORIRODGJ-UHFFFAOYSA-N
XLogP2.99
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 52.99
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-(2-phenylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate (CID 54585885) is ethyl 5-chloro-6-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cnc(N2CCN(C(=O)NCCc3ccccc3)CC2)c(Cl)c1.
What is the InChIKey of ethyl 5-chloro-6-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is SOVNFAORIRODGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c1-2-29-20(27)17-14-18(22)19(24-15-17)25-10-12-26(13-11-25)21(28)23-9-8-16-6-4-3-5-7-16/h3-7,14-15H,2,8-13H2,1H3,(H,23,28).
What are the key properties of ethyl 5-chloro-6-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate?
ethyl 5-chloro-6-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 416.91 g/mol, XLogP of 2.99, 6 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-(2-phenylethylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 54585885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).