2-benzyl-3-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]-1,1-dimethylguanidine

C17H21BrN4O — CID 122096966

IUPAC2-benzyl-3-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]-1,1-dimethylguanidine
SMILESCN(C)/C(=N\Cc1ccccc1)NCCn1cc(Br)ccc1=O
InChIInChI=1S/C17H21BrN4O/c1-21(2)17(20-12-14-6-4-3-5-7-14)19-10-11-22-13-15(18)8-9-16(22)23/h3-9,13H,10-12H2,1-2H3,(H,19,20)
InChIKeyBHVBUZHNNUHAFG-UHFFFAOYSA-N
MW377.29 g/mol
LogP2.32
Rot. Bonds5

About 2-benzyl-3-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]-1,1-dimethylguanidine

2-benzyl-3-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]-1,1-dimethylguanidine (PubChem CID 122096966) has the molecular formula C17H21BrN4O and a molecular weight of 377.29 g/mol. Its IUPAC name is 2-benzyl-3-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]-1,1-dimethylguanidine.

Molecular Properties

Compound Name2-benzyl-3-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]-1,1-dimethylguanidine
PubChem CID122096966
Molecular FormulaC17H21BrN4O
Molecular Weight377.29 g/mol
Exact Mass376.09
IUPAC Name2-benzyl-3-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]-1,1-dimethylguanidine
SMILESCN(C)/C(=N\Cc1ccccc1)NCCn1cc(Br)ccc1=O
InChIInChI=1S/C17H21BrN4O/c1-21(2)17(20-12-14-6-4-3-5-7-14)19-10-11-22-13-15(18)8-9-16(22)23/h3-9,13H,10-12H2,1-2H3,(H,19,20)
InChIKeyBHVBUZHNNUHAFG-UHFFFAOYSA-N
XLogP2.32
TPSA49.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-1,1-dimethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111036891
3-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-1,1-dimethylguanidine
CID 75364745
2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine
CID 111022931
3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N,N-dimethylpropanamide
CID 111068269
2-benzyl-1,1-dimethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
CID 111806220
2-benzyl-1,1-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111066939
methyl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111063956
2-benzyl-3-[2-[ethyl(propyl)amino]ethyl]-1,1-dimethylguanidine
CID 111600570
2-benzyl-1,1-dimethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111023573
2-benzyl-1,1-dimethyl-3-pent-3-enylguanidine
CID 111587965
2-benzyl-1,1-dimethyl-3-(3-methylsulfanylpropyl)guanidine
CID 111492828
2-benzyl-1,1-dimethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111031866

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]-1,1-dimethylguanidine?
The IUPAC name of 2-benzyl-3-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]-1,1-dimethylguanidine (CID 122096966) is 2-benzyl-3-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]-1,1-dimethylguanidine.
What is the SMILES notation for 2-benzyl-3-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]-1,1-dimethylguanidine?
The canonical SMILES for 2-benzyl-3-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]-1,1-dimethylguanidine is CN(C)/C(=N\Cc1ccccc1)NCCn1cc(Br)ccc1=O.
What is the InChIKey of 2-benzyl-3-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]-1,1-dimethylguanidine?
The InChIKey is BHVBUZHNNUHAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O/c1-21(2)17(20-12-14-6-4-3-5-7-14)19-10-11-22-13-15(18)8-9-16(22)23/h3-9,13H,10-12H2,1-2H3,(H,19,20).
What are the key properties of 2-benzyl-3-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]-1,1-dimethylguanidine?
2-benzyl-3-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]-1,1-dimethylguanidine has a molecular weight of 377.29 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]-1,1-dimethylguanidine is sourced from PubChem (CID 122096966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).