benzyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate

C18H20BrN3O2 — CID 102257694

IUPACbenzyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate
SMILESCc1cc(Br)cnc1N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C18H20BrN3O2/c1-14-11-16(19)12-20-17(14)21-7-9-22(10-8-21)18(23)24-13-15-5-3-2-4-6-15/h2-6,11-12H,7-10,13H2,1H3
InChIKeyIFPIQQOPFFBUEU-UHFFFAOYSA-N
MW390.28 g/mol
LogP3.61
Rot. Bonds3

About benzyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate

benzyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate (PubChem CID 102257694) has the molecular formula C18H20BrN3O2 and a molecular weight of 390.28 g/mol. Its IUPAC name is benzyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate
PubChem CID102257694
Molecular FormulaC18H20BrN3O2
Molecular Weight390.28 g/mol
Exact Mass389.07
IUPAC Namebenzyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate
SMILESCc1cc(Br)cnc1N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C18H20BrN3O2/c1-14-11-16(19)12-20-17(14)21-7-9-22(10-8-21)18(23)24-13-15-5-3-2-4-6-15/h2-6,11-12H,7-10,13H2,1H3
InChIKeyIFPIQQOPFFBUEU-UHFFFAOYSA-N
XLogP3.61
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylpropyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 133360706
benzyl 4-(5-bromo-3-pyridinyl)piperazine-1-carboxylate
CID 133397558
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-(5-methyl-1,2-oxazol-3-yl)piperazine-1-carboxylate
CID 110645892
[4-(5-bromo-3-methyl-2-pyridinyl)piperazin-1-yl]-(5-methylfuran-2-yl)methanone
CID 133360859
2-[4-(5-bromo-3-methyl-2-pyridinyl)piperazin-1-yl]pyridine-3-carboxamide
CID 133360498
[4-(5-bromo-3-methyl-2-pyridinyl)piperazin-1-yl]-morpholin-4-ylmethanone
CID 133373263
benzyl 4-(2-hydroxyphenyl)piperazine-1-carboxylate
CID 19034142
benzyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 54123735
benzyl 4-(5-bromopyridine-2-carbonyl)piperidine-1-carboxylate
CID 23627077
benzyl 4-[3,4-bis(methoxymethoxy)phenyl]piperazine-1-carboxylate
CID 176656702

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of benzyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate (CID 102257694) is benzyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate is Cc1cc(Br)cnc1N1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate?
The InChIKey is IFPIQQOPFFBUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O2/c1-14-11-16(19)12-20-17(14)21-7-9-22(10-8-21)18(23)24-13-15-5-3-2-4-6-15/h2-6,11-12H,7-10,13H2,1H3.
What are the key properties of benzyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate?
benzyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate has a molecular weight of 390.28 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 102257694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).