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

C21H23ClN4O3 — CID 73345971

IUPACethyl 5-chloro-6-[4-(1-phenylethenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESC=C(NC(=O)N1CCN(c2ncc(C(=O)OCC)cc2Cl)CC1)c1ccccc1
InChIInChI=1S/C21H23ClN4O3/c1-3-29-20(27)17-13-18(22)19(23-14-17)25-9-11-26(12-10-25)21(28)24-15(2)16-7-5-4-6-8-16/h4-8,13-14H,2-3,9-12H2,1H3,(H,24,28)
InChIKeyKKLSFLUGCCBDHM-UHFFFAOYSA-N
MW414.89 g/mol
LogP3.41
Rot. Bonds5

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

ethyl 5-chloro-6-[4-(1-phenylethenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 73345971) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is ethyl 5-chloro-6-[4-(1-phenylethenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-[4-(1-phenylethenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate
PubChem CID73345971
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC Nameethyl 5-chloro-6-[4-(1-phenylethenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESC=C(NC(=O)N1CCN(c2ncc(C(=O)OCC)cc2Cl)CC1)c1ccccc1
InChIInChI=1S/C21H23ClN4O3/c1-3-29-20(27)17-13-18(22)19(23-14-17)25-9-11-26(12-10-25)21(28)24-15(2)16-7-5-4-6-8-16/h4-8,13-14H,2-3,9-12H2,1H3,(H,24,28)
InChIKeyKKLSFLUGCCBDHM-UHFFFAOYSA-N
XLogP3.41
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.41
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-(1-phenylethenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[4-(1-phenylethenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate (CID 73345971) is ethyl 5-chloro-6-[4-(1-phenylethenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-[4-(1-phenylethenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[4-(1-phenylethenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate is C=C(NC(=O)N1CCN(c2ncc(C(=O)OCC)cc2Cl)CC1)c1ccccc1.
What is the InChIKey of ethyl 5-chloro-6-[4-(1-phenylethenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is KKLSFLUGCCBDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c1-3-29-20(27)17-13-18(22)19(23-14-17)25-9-11-26(12-10-25)21(28)24-15(2)16-7-5-4-6-8-16/h4-8,13-14H,2-3,9-12H2,1H3,(H,24,28).
What are the key properties of ethyl 5-chloro-6-[4-(1-phenylethenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate?
ethyl 5-chloro-6-[4-(1-phenylethenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 414.89 g/mol, XLogP of 3.41, 5 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-(1-phenylethenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 73345971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).