1-[(5-bromo-2-pyridinyl)methyl]-5-butan-2-yl-2-ethyl-2-methylpiperazine

C17H28BrN3 — CID 104812499

IUPAC1-[(5-bromo-2-pyridinyl)methyl]-5-butan-2-yl-2-ethyl-2-methylpiperazine
SMILESCCC(C)C1CN(Cc2ccc(Br)cn2)C(C)(CC)CN1
InChIInChI=1S/C17H28BrN3/c1-5-13(3)16-11-21(17(4,6-2)12-20-16)10-15-8-7-14(18)9-19-15/h7-9,13,16,20H,5-6,10-12H2,1-4H3
InChIKeyMKUFAPNTDMPJCF-UHFFFAOYSA-N
MW354.34 g/mol
LogP3.83
Rot. Bonds5

About 1-[(5-bromo-2-pyridinyl)methyl]-5-butan-2-yl-2-ethyl-2-methylpiperazine

1-[(5-bromo-2-pyridinyl)methyl]-5-butan-2-yl-2-ethyl-2-methylpiperazine (PubChem CID 104812499) has the molecular formula C17H28BrN3 and a molecular weight of 354.34 g/mol. Its IUPAC name is 1-[(5-bromo-2-pyridinyl)methyl]-5-butan-2-yl-2-ethyl-2-methylpiperazine.

Molecular Properties

Compound Name1-[(5-bromo-2-pyridinyl)methyl]-5-butan-2-yl-2-ethyl-2-methylpiperazine
PubChem CID104812499
Molecular FormulaC17H28BrN3
Molecular Weight354.34 g/mol
Exact Mass353.15
IUPAC Name1-[(5-bromo-2-pyridinyl)methyl]-5-butan-2-yl-2-ethyl-2-methylpiperazine
SMILESCCC(C)C1CN(Cc2ccc(Br)cn2)C(C)(CC)CN1
InChIInChI=1S/C17H28BrN3/c1-5-13(3)16-11-21(17(4,6-2)12-20-16)10-15-8-7-14(18)9-19-15/h7-9,13,16,20H,5-6,10-12H2,1-4H3
InChIKeyMKUFAPNTDMPJCF-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-diethyl-5-propan-2-ylpiperazine
CID 104812404
5-butan-2-yl-2-ethyl-2-methyl-1-(pyridin-3-ylmethyl)piperazine
CID 64849613
5-butan-2-yl-2-ethyl-2-methyl-1-(2-methylbutyl)piperazine
CID 64848260
1-[(5-bromo-2-pyridinyl)methyl]-5-ethyl-2,2-dimethylpiperazine
CID 113456015
1-[(5-bromo-2-pyridinyl)methyl]-2,2,5-triethylpiperazine
CID 104812451
5-butan-2-yl-1-(cyclopropylmethyl)-2-ethyl-2-methylpiperazine
CID 64849416
5-butan-2-yl-2-ethyl-2-methyl-1-(2-pyrazol-1-ylethyl)piperazine
CID 64847296
5-butan-2-yl-1-(cyclobutylmethyl)-2-ethyl-2-methylpiperazine
CID 65462478
1-[(5-bromothiophen-2-yl)methyl]-2-ethyl-2-methyl-5-propan-2-ylpiperazine
CID 64840423
5-butan-2-yl-2-ethyl-2-methyl-1-(2-thiophen-3-ylethyl)piperazine
CID 64847295
1-[(5-bromo-2-pyridinyl)methyl]-2,2-diethylpiperazine
CID 104812324
1-[(4-chlorophenyl)methyl]-2-ethyl-2-methyl-5-propan-2-ylpiperazine
CID 64840421

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-pyridinyl)methyl]-5-butan-2-yl-2-ethyl-2-methylpiperazine?
The IUPAC name of 1-[(5-bromo-2-pyridinyl)methyl]-5-butan-2-yl-2-ethyl-2-methylpiperazine (CID 104812499) is 1-[(5-bromo-2-pyridinyl)methyl]-5-butan-2-yl-2-ethyl-2-methylpiperazine.
What is the SMILES notation for 1-[(5-bromo-2-pyridinyl)methyl]-5-butan-2-yl-2-ethyl-2-methylpiperazine?
The canonical SMILES for 1-[(5-bromo-2-pyridinyl)methyl]-5-butan-2-yl-2-ethyl-2-methylpiperazine is CCC(C)C1CN(Cc2ccc(Br)cn2)C(C)(CC)CN1.
What is the InChIKey of 1-[(5-bromo-2-pyridinyl)methyl]-5-butan-2-yl-2-ethyl-2-methylpiperazine?
The InChIKey is MKUFAPNTDMPJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrN3/c1-5-13(3)16-11-21(17(4,6-2)12-20-16)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]-5-butan-2-yl-2-ethyl-2-methylpiperazine?
1-[(5-bromo-2-pyridinyl)methyl]-5-butan-2-yl-2-ethyl-2-methylpiperazine 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]-5-butan-2-yl-2-ethyl-2-methylpiperazine is sourced from PubChem (CID 104812499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).