1-[(5-bromo-2-pyridinyl)methyl]-2,2-diethyl-5-propan-2-ylpiperazine

C17H28BrN3 — CID 104812404

IUPAC1-[(5-bromo-2-pyridinyl)methyl]-2,2-diethyl-5-propan-2-ylpiperazine
SMILESCCC1(CC)CNC(C(C)C)CN1Cc1ccc(Br)cn1
InChIInChI=1S/C17H28BrN3/c1-5-17(6-2)12-20-16(13(3)4)11-21(17)10-15-8-7-14(18)9-19-15/h7-9,13,16,20H,5-6,10-12H2,1-4H3
InChIKeyKDNDMDKZPOEIPU-UHFFFAOYSA-N
MW354.34 g/mol
LogP3.83
Rot. Bonds5

About 1-[(5-bromo-2-pyridinyl)methyl]-2,2-diethyl-5-propan-2-ylpiperazine

1-[(5-bromo-2-pyridinyl)methyl]-2,2-diethyl-5-propan-2-ylpiperazine (PubChem CID 104812404) has the molecular formula C17H28BrN3 and a molecular weight of 354.34 g/mol. Its IUPAC name is 1-[(5-bromo-2-pyridinyl)methyl]-2,2-diethyl-5-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-[(5-bromo-2-pyridinyl)methyl]-2,2-diethyl-5-propan-2-ylpiperazine
PubChem CID104812404
Molecular FormulaC17H28BrN3
Molecular Weight354.34 g/mol
Exact Mass353.15
IUPAC Name1-[(5-bromo-2-pyridinyl)methyl]-2,2-diethyl-5-propan-2-ylpiperazine
SMILESCCC1(CC)CNC(C(C)C)CN1Cc1ccc(Br)cn1
InChIInChI=1S/C17H28BrN3/c1-5-17(6-2)12-20-16(13(3)4)11-21(17)10-15-8-7-14(18)9-19-15/h7-9,13,16,20H,5-6,10-12H2,1-4H3
InChIKeyKDNDMDKZPOEIPU-UHFFFAOYSA-N
XLogP3.83
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-bromo-2-pyridinyl)methyl]-2,2,5-triethylpiperazine
CID 104812451
2,2-diethyl-5-propan-2-yl-1-(pyridin-2-ylmethyl)piperazine
CID 64838682
1-[(5-bromo-2-pyridinyl)methyl]-5-butan-2-yl-2-ethyl-2-methylpiperazine
CID 104812499
1-[(5-bromo-2-pyridinyl)methyl]-2,2-diethylpiperazine
CID 104812324
1-[(5-bromo-2-pyridinyl)methyl]-5-ethyl-2,2-dimethylpiperazine
CID 113456015
1-[(5-bromo-2-pyridinyl)methyl]-2-(2-methylpropyl)-5-propan-2-ylpiperazine
CID 104812394
1-(2,2-difluoroethyl)-2,2-diethyl-5-propan-2-ylpiperazine
CID 64839847
5-butan-2-yl-2,2-diethyl-1-(pyridin-3-ylmethyl)piperazine
CID 64849616
2,2-diethyl-1-octyl-5-propan-2-ylpiperazine
CID 64839848
2,2-diethyl-1-hexyl-5-propan-2-ylpiperazine
CID 64839461
2,2-diethyl-1-(3-fluoropropyl)-5-propan-2-ylpiperazine
CID 81113954
8-propan-2-yl-6-(pyridin-2-ylmethyl)-6,9-diazaspiro[4.5]decane
CID 64840047

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-pyridinyl)methyl]-2,2-diethyl-5-propan-2-ylpiperazine?
The IUPAC name of 1-[(5-bromo-2-pyridinyl)methyl]-2,2-diethyl-5-propan-2-ylpiperazine (CID 104812404) is 1-[(5-bromo-2-pyridinyl)methyl]-2,2-diethyl-5-propan-2-ylpiperazine.
What is the SMILES notation for 1-[(5-bromo-2-pyridinyl)methyl]-2,2-diethyl-5-propan-2-ylpiperazine?
The canonical SMILES for 1-[(5-bromo-2-pyridinyl)methyl]-2,2-diethyl-5-propan-2-ylpiperazine is CCC1(CC)CNC(C(C)C)CN1Cc1ccc(Br)cn1.
What is the InChIKey of 1-[(5-bromo-2-pyridinyl)methyl]-2,2-diethyl-5-propan-2-ylpiperazine?
The InChIKey is KDNDMDKZPOEIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrN3/c1-5-17(6-2)12-20-16(13(3)4)11-21(17)10-15-8-7-14(18)9-19-15/h7-9,13,16,20H,5-6,10-12H2,1-4H3.
What are the key properties of 1-[(5-bromo-2-pyridinyl)methyl]-2,2-diethyl-5-propan-2-ylpiperazine?
1-[(5-bromo-2-pyridinyl)methyl]-2,2-diethyl-5-propan-2-ylpiperazine has a molecular weight of 354.34 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-pyridinyl)methyl]-2,2-diethyl-5-propan-2-ylpiperazine is sourced from PubChem (CID 104812404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).