(4-bromophenyl) 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate

C17H18BrN3O3 — CID 24878117

IUPAC(4-bromophenyl) 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate
SMILESO=C(Oc1ccc(Br)cc1)N1CCNCC1COc1cccnc1
InChIInChI=1S/C17H18BrN3O3/c18-13-3-5-15(6-4-13)24-17(22)21-9-8-20-10-14(21)12-23-16-2-1-7-19-11-16/h1-7,11,14,20H,8-10,12H2
InChIKeyRUWFTPRFENHUKG-UHFFFAOYSA-N
MW392.25 g/mol
LogP2.70
Rot. Bonds4

About (4-bromophenyl) 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate

(4-bromophenyl) 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate (PubChem CID 24878117) has the molecular formula C17H18BrN3O3 and a molecular weight of 392.25 g/mol. Its IUPAC name is (4-bromophenyl) 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name(4-bromophenyl) 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate
PubChem CID24878117
Molecular FormulaC17H18BrN3O3
Molecular Weight392.25 g/mol
Exact Mass391.05
IUPAC Name(4-bromophenyl) 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate
SMILESO=C(Oc1ccc(Br)cc1)N1CCNCC1COc1cccnc1
InChIInChI=1S/C17H18BrN3O3/c18-13-3-5-15(6-4-13)24-17(22)21-9-8-20-10-14(21)12-23-16-2-1-7-19-11-16/h1-7,11,14,20H,8-10,12H2
InChIKeyRUWFTPRFENHUKG-UHFFFAOYSA-N
XLogP2.70
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

phenyl 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;hydrochloride
CID 90643561
(2-chlorophenyl) 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate
CID 24878113
4-O-tert-butyl 1-O-phenyl 2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate;phenyl 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;dihydrochloride
CID 158847293
2-phenoxy-1-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]ethanone
CID 66797340
N-(4-methoxyphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide
CID 24878344
N-(4-phenoxyphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride
CID 66797636
N-(4-chlorophenyl)-N-methyl-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride
CID 66797456
N-(2-fluorophenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide
CID 66796663
N-[4-(4-methoxyphenyl)phenyl]-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide
CID 24878565
N-(4-phenylphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;hydrochloride
CID 90643580
N-(2-methoxyphenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide
CID 24878232
N-(3,4-dichlorophenyl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;hydrochloride
CID 90643565

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate?
The IUPAC name of (4-bromophenyl) 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate (CID 24878117) is (4-bromophenyl) 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate.
What is the SMILES notation for (4-bromophenyl) 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate?
The canonical SMILES for (4-bromophenyl) 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate is O=C(Oc1ccc(Br)cc1)N1CCNCC1COc1cccnc1.
What is the InChIKey of (4-bromophenyl) 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate?
The InChIKey is RUWFTPRFENHUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O3/c18-13-3-5-15(6-4-13)24-17(22)21-9-8-20-10-14(21)12-23-16-2-1-7-19-11-16/h1-7,11,14,20H,8-10,12H2.
What are the key properties of (4-bromophenyl) 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate?
(4-bromophenyl) 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate has a molecular weight of 392.25 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 24878117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).