2-benzyl-1,1-dimethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide

C16H24IN5 — CID 111806220

IUPAC2-benzyl-1,1-dimethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
SMILESCc1cnn(CCN/C(=N/Cc2ccccc2)N(C)C)c1.I
InChIInChI=1S/C16H23N5.HI/c1-14-11-19-21(13-14)10-9-17-16(20(2)3)18-12-15-7-5-4-6-8-15;/h4-8,11,13H,9-10,12H2,1-3H3,(H,17,18);1H
InChIKeyCTQGIJWPHNWQFM-UHFFFAOYSA-N
MW413.31 g/mol
LogP2.52
Rot. Bonds5

About 2-benzyl-1,1-dimethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide

2-benzyl-1,1-dimethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 111806220) has the molecular formula C16H24IN5 and a molecular weight of 413.31 g/mol. Its IUPAC name is 2-benzyl-1,1-dimethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-benzyl-1,1-dimethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
PubChem CID111806220
Molecular FormulaC16H24IN5
Molecular Weight413.31 g/mol
Exact Mass413.11
IUPAC Name2-benzyl-1,1-dimethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
SMILESCc1cnn(CCN/C(=N/Cc2ccccc2)N(C)C)c1.I
InChIInChI=1S/C16H23N5.HI/c1-14-11-19-21(13-14)10-9-17-16(20(2)3)18-12-15-7-5-4-6-8-15;/h4-8,11,13H,9-10,12H2,1-3H3,(H,17,18);1H
InChIKeyCTQGIJWPHNWQFM-UHFFFAOYSA-N
XLogP2.52
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 52.52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-1,1-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111066939
2-benzyl-1,1-dimethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111036891
2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine
CID 111022931
3-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-1,1-dimethylguanidine
CID 75364745
2-benzyl-1,1-dimethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
CID 111802496
2-benzyl-1,1-dimethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111023573
2-benzyl-3-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]-1,1-dimethylguanidine
CID 122096966
2-benzyl-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,1-dimethylguanidine
CID 111806680
2-benzyl-1,1-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111085476
3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N,N-dimethylpropanamide
CID 111068269
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

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,1-dimethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-benzyl-1,1-dimethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide (CID 111806220) is 2-benzyl-1,1-dimethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-benzyl-1,1-dimethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-benzyl-1,1-dimethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide is Cc1cnn(CCN/C(=N/Cc2ccccc2)N(C)C)c1.I.
What is the InChIKey of 2-benzyl-1,1-dimethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide?
The InChIKey is CTQGIJWPHNWQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5.HI/c1-14-11-19-21(13-14)10-9-17-16(20(2)3)18-12-15-7-5-4-6-8-15;/h4-8,11,13H,9-10,12H2,1-3H3,(H,17,18);1H.
What are the key properties of 2-benzyl-1,1-dimethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide?
2-benzyl-1,1-dimethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 413.31 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,1-dimethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111806220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).