[4-(5-bromo-2-pyridinyl)piperazin-1-yl] 2,2-dimethyl-3-piperazin-1-ylpropanoate

C18H28BrN5O2 — CID 162768387

IUPAC[4-(5-bromo-2-pyridinyl)piperazin-1-yl] 2,2-dimethyl-3-piperazin-1-ylpropanoate
SMILESCC(C)(CN1CCNCC1)C(=O)ON1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C18H28BrN5O2/c1-18(2,14-22-7-5-20-6-8-22)17(25)26-24-11-9-23(10-12-24)16-4-3-15(19)13-21-16/h3-4,13,20H,5-12,14H2,1-2H3
InChIKeyGHNSPHYRFXEERF-UHFFFAOYSA-N
MW426.36 g/mol
LogP1.36
Rot. Bonds5

About [4-(5-bromo-2-pyridinyl)piperazin-1-yl] 2,2-dimethyl-3-piperazin-1-ylpropanoate

[4-(5-bromo-2-pyridinyl)piperazin-1-yl] 2,2-dimethyl-3-piperazin-1-ylpropanoate (PubChem CID 162768387) has the molecular formula C18H28BrN5O2 and a molecular weight of 426.36 g/mol. Its IUPAC name is [4-(5-bromo-2-pyridinyl)piperazin-1-yl] 2,2-dimethyl-3-piperazin-1-ylpropanoate.

Molecular Properties

Compound Name[4-(5-bromo-2-pyridinyl)piperazin-1-yl] 2,2-dimethyl-3-piperazin-1-ylpropanoate
PubChem CID162768387
Molecular FormulaC18H28BrN5O2
Molecular Weight426.36 g/mol
Exact Mass425.14
IUPAC Name[4-(5-bromo-2-pyridinyl)piperazin-1-yl] 2,2-dimethyl-3-piperazin-1-ylpropanoate
SMILESCC(C)(CN1CCNCC1)C(=O)ON1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C18H28BrN5O2/c1-18(2,14-22-7-5-20-6-8-22)17(25)26-24-11-9-23(10-12-24)16-4-3-15(19)13-21-16/h3-4,13,20H,5-12,14H2,1-2H3
InChIKeyGHNSPHYRFXEERF-UHFFFAOYSA-N
XLogP1.36
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(5-bromo-2-pyridinyl)piperazin-1-yl] 2,2-dimethyl-3-piperazin-1-ylpropanoate?
The IUPAC name of [4-(5-bromo-2-pyridinyl)piperazin-1-yl] 2,2-dimethyl-3-piperazin-1-ylpropanoate (CID 162768387) is [4-(5-bromo-2-pyridinyl)piperazin-1-yl] 2,2-dimethyl-3-piperazin-1-ylpropanoate.
What is the SMILES notation for [4-(5-bromo-2-pyridinyl)piperazin-1-yl] 2,2-dimethyl-3-piperazin-1-ylpropanoate?
The canonical SMILES for [4-(5-bromo-2-pyridinyl)piperazin-1-yl] 2,2-dimethyl-3-piperazin-1-ylpropanoate is CC(C)(CN1CCNCC1)C(=O)ON1CCN(c2ccc(Br)cn2)CC1.
What is the InChIKey of [4-(5-bromo-2-pyridinyl)piperazin-1-yl] 2,2-dimethyl-3-piperazin-1-ylpropanoate?
The InChIKey is GHNSPHYRFXEERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrN5O2/c1-18(2,14-22-7-5-20-6-8-22)17(25)26-24-11-9-23(10-12-24)16-4-3-15(19)13-21-16/h3-4,13,20H,5-12,14H2,1-2H3.
What are the key properties of [4-(5-bromo-2-pyridinyl)piperazin-1-yl] 2,2-dimethyl-3-piperazin-1-ylpropanoate?
[4-(5-bromo-2-pyridinyl)piperazin-1-yl] 2,2-dimethyl-3-piperazin-1-ylpropanoate has a molecular weight of 426.36 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-bromo-2-pyridinyl)piperazin-1-yl] 2,2-dimethyl-3-piperazin-1-ylpropanoate is sourced from PubChem (CID 162768387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).