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

C19H21ClN4O3 — CID 54586076

IUPACethyl 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C19H21ClN4O3/c1-2-27-18(25)14-12-16(20)17(21-13-14)23-8-10-24(11-9-23)19(26)22-15-6-4-3-5-7-15/h3-7,12-13H,2,8-11H2,1H3,(H,22,26)
InChIKeyWZMCVDMGMCYQSI-UHFFFAOYSA-N
MW388.86 g/mol
LogP3.27
Rot. Bonds4

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

ethyl 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 54586076) has the molecular formula C19H21ClN4O3 and a molecular weight of 388.86 g/mol. Its IUPAC name is ethyl 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate
PubChem CID54586076
Molecular FormulaC19H21ClN4O3
Molecular Weight388.86 g/mol
Exact Mass388.13
IUPAC Nameethyl 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C19H21ClN4O3/c1-2-27-18(25)14-12-16(20)17(21-13-14)23-8-10-24(11-9-23)19(26)22-15-6-4-3-5-7-15/h3-7,12-13H,2,8-11H2,1H3,(H,22,26)
InChIKeyWZMCVDMGMCYQSI-UHFFFAOYSA-N
XLogP3.27
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 53.27
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-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate (CID 54586076) is ethyl 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2)c(Cl)c1.
What is the InChIKey of ethyl 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is WZMCVDMGMCYQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O3/c1-2-27-18(25)14-12-16(20)17(21-13-14)23-8-10-24(11-9-23)19(26)22-15-6-4-3-5-7-15/h3-7,12-13H,2,8-11H2,1H3,(H,22,26).
What are the key properties of ethyl 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate?
ethyl 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 388.86 g/mol, XLogP of 3.27, 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-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 54586076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).