1,3-diethyl-2-[[2-(1-methylpyrazol-4-yl)phenyl]methyl]guanidine;hydroiodide

C16H24IN5 — CID 86781276

IUPAC1,3-diethyl-2-[[2-(1-methylpyrazol-4-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCNC(=NCc1ccccc1-c1cnn(C)c1)NCC.I
InChIInChI=1S/C16H23N5.HI/c1-4-17-16(18-5-2)19-10-13-8-6-7-9-15(13)14-11-20-21(3)12-14;/h6-9,11-12H,4-5,10H2,1-3H3,(H2,17,18,19);1H
InChIKeyBMJGVSFMGNOIJX-UHFFFAOYSA-N
MW413.31 g/mol
LogP2.78
Rot. Bonds5

About 1,3-diethyl-2-[[2-(1-methylpyrazol-4-yl)phenyl]methyl]guanidine;hydroiodide

1,3-diethyl-2-[[2-(1-methylpyrazol-4-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 86781276) has the molecular formula C16H24IN5 and a molecular weight of 413.31 g/mol. Its IUPAC name is 1,3-diethyl-2-[[2-(1-methylpyrazol-4-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,3-diethyl-2-[[2-(1-methylpyrazol-4-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID86781276
Molecular FormulaC16H24IN5
Molecular Weight413.31 g/mol
Exact Mass413.11
IUPAC Name1,3-diethyl-2-[[2-(1-methylpyrazol-4-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCNC(=NCc1ccccc1-c1cnn(C)c1)NCC.I
InChIInChI=1S/C16H23N5.HI/c1-4-17-16(18-5-2)19-10-13-8-6-7-9-15(13)14-11-20-21(3)12-14;/h6-9,11-12H,4-5,10H2,1-3H3,(H2,17,18,19);1H
InChIKeyBMJGVSFMGNOIJX-UHFFFAOYSA-N
XLogP2.78
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 52.78
H-Bond Donors ≤ 52
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

1-ethyl-3-[(2-ethylphenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111636862
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111174509
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111266524
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111882050
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111656695
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine
CID 111796705
1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555337
1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258452
1-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111690640
1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851510
2-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 110924859
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 111882078

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-[[2-(1-methylpyrazol-4-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1,3-diethyl-2-[[2-(1-methylpyrazol-4-yl)phenyl]methyl]guanidine;hydroiodide (CID 86781276) is 1,3-diethyl-2-[[2-(1-methylpyrazol-4-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,3-diethyl-2-[[2-(1-methylpyrazol-4-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1,3-diethyl-2-[[2-(1-methylpyrazol-4-yl)phenyl]methyl]guanidine;hydroiodide is CCNC(=NCc1ccccc1-c1cnn(C)c1)NCC.I.
What is the InChIKey of 1,3-diethyl-2-[[2-(1-methylpyrazol-4-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is BMJGVSFMGNOIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5.HI/c1-4-17-16(18-5-2)19-10-13-8-6-7-9-15(13)14-11-20-21(3)12-14;/h6-9,11-12H,4-5,10H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1,3-diethyl-2-[[2-(1-methylpyrazol-4-yl)phenyl]methyl]guanidine;hydroiodide?
1,3-diethyl-2-[[2-(1-methylpyrazol-4-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 413.31 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-[[2-(1-methylpyrazol-4-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 86781276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).