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

C21H23ClN4O3 — CID 91898709

IUPACethyl 5-chloro-6-[4-[(E)-1-phenylethylidenecarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)/N=C(\C)c3ccccc3)CC2)c(Cl)c1
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,3,9-12H2,1-2H3/b24-15+
InChIKeySXKPXVPTECDAJM-BUVRLJJBSA-N
MW414.89 g/mol
LogP3.66
Rot. Bonds4

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

ethyl 5-chloro-6-[4-[(E)-1-phenylethylidenecarbamoyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 91898709) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is ethyl 5-chloro-6-[4-[(E)-1-phenylethylidenecarbamoyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-[4-[(E)-1-phenylethylidenecarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID91898709
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC Nameethyl 5-chloro-6-[4-[(E)-1-phenylethylidenecarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)/N=C(\C)c3ccccc3)CC2)c(Cl)c1
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,3,9-12H2,1-2H3/b24-15+
InChIKeySXKPXVPTECDAJM-BUVRLJJBSA-N
XLogP3.66
TPSA75.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-6-[4-[(E)-1-phenylethylidenecarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[4-[(E)-1-phenylethylidenecarbamoyl]piperazin-1-yl]pyridine-3-carboxylate (CID 91898709) is ethyl 5-chloro-6-[4-[(E)-1-phenylethylidenecarbamoyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-[4-[(E)-1-phenylethylidenecarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[4-[(E)-1-phenylethylidenecarbamoyl]piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cnc(N2CCN(C(=O)/N=C(\C)c3ccccc3)CC2)c(Cl)c1.
What is the InChIKey of ethyl 5-chloro-6-[4-[(E)-1-phenylethylidenecarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is SXKPXVPTECDAJM-BUVRLJJBSA-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,3,9-12H2,1-2H3/b24-15+.
What are the key properties of ethyl 5-chloro-6-[4-[(E)-1-phenylethylidenecarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?
ethyl 5-chloro-6-[4-[(E)-1-phenylethylidenecarbamoyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 414.89 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-6-[4-[(E)-1-phenylethylidenecarbamoyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 91898709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).