ethyl 2-[4-(4-bromobenzoyl)piperazin-1-yl]pyridine-3-carboxylate

C19H20BrN3O3 — CID 133469644

IUPACethyl 2-[4-(4-bromobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1N1CCN(C(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C19H20BrN3O3/c1-2-26-19(25)16-4-3-9-21-17(16)22-10-12-23(13-11-22)18(24)14-5-7-15(20)8-6-14/h3-9H,2,10-13H2,1H3
InChIKeyQKRJJSJMMLLPHH-UHFFFAOYSA-N
MW418.29 g/mol
LogP2.98
Rot. Bonds4

About ethyl 2-[4-(4-bromobenzoyl)piperazin-1-yl]pyridine-3-carboxylate

ethyl 2-[4-(4-bromobenzoyl)piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 133469644) has the molecular formula C19H20BrN3O3 and a molecular weight of 418.29 g/mol. Its IUPAC name is ethyl 2-[4-(4-bromobenzoyl)piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(4-bromobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
PubChem CID133469644
Molecular FormulaC19H20BrN3O3
Molecular Weight418.29 g/mol
Exact Mass417.07
IUPAC Nameethyl 2-[4-(4-bromobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1N1CCN(C(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C19H20BrN3O3/c1-2-26-19(25)16-4-3-9-21-17(16)22-10-12-23(13-11-22)18(24)14-5-7-15(20)8-6-14/h3-9H,2,10-13H2,1H3
InChIKeyQKRJJSJMMLLPHH-UHFFFAOYSA-N
XLogP2.98
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4-(2,6-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133470034
ethyl 2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylate
CID 66968382
ethyl 2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylate
CID 133469859
ethyl 2-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133471014
ethyl 4-(2-pyrrolidin-1-ylpyridine-3-carbonyl)piperazine-1-carboxylate
CID 84574983
ethyl 2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxylate
CID 133471518
ethyl 2-(4-ethoxycarbonylpiperidin-1-yl)pyridine-3-carboxylate
CID 71741541
ethyl 2-(3-fluoropyrrolidin-1-yl)pyridine-3-carboxylate
CID 123284983
ethyl 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 63309811
2-ethoxyethyl 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 55569349
ethyl 2-[4-(4-fluorobenzoyl)piperazin-1-yl]benzoate
CID 113080740
ethyl 2-(4-anilinopiperidin-1-yl)pyridine-3-carboxylate
CID 133468930

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-bromobenzoyl)piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[4-(4-bromobenzoyl)piperazin-1-yl]pyridine-3-carboxylate (CID 133469644) is ethyl 2-[4-(4-bromobenzoyl)piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[4-(4-bromobenzoyl)piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[4-(4-bromobenzoyl)piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cccnc1N1CCN(C(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of ethyl 2-[4-(4-bromobenzoyl)piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is QKRJJSJMMLLPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O3/c1-2-26-19(25)16-4-3-9-21-17(16)22-10-12-23(13-11-22)18(24)14-5-7-15(20)8-6-14/h3-9H,2,10-13H2,1H3.
What are the key properties of ethyl 2-[4-(4-bromobenzoyl)piperazin-1-yl]pyridine-3-carboxylate?
ethyl 2-[4-(4-bromobenzoyl)piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 418.29 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-bromobenzoyl)piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 133469644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).