1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide

C13H25IN6 — CID 111790752

IUPAC1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCC(c1cnn(C)c1)N(C)C.I
InChIInChI=1S/C13H24N6.HI/c1-6-7-15-13(14-2)16-9-12(18(3)4)11-8-17-19(5)10-11;/h6,8,10,12H,1,7,9H2,2-5H3,(H2,14,15,16);1H
InChIKeyOYBOITXUHSQNMF-UHFFFAOYSA-N
MW392.29 g/mol
LogP0.99
Rot. Bonds6

About 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide

1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide (PubChem CID 111790752) has the molecular formula C13H25IN6 and a molecular weight of 392.29 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
PubChem CID111790752
Molecular FormulaC13H25IN6
Molecular Weight392.29 g/mol
Exact Mass392.12
IUPAC Name1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCC(c1cnn(C)c1)N(C)C.I
InChIInChI=1S/C13H24N6.HI/c1-6-7-15-13(14-2)16-9-12(18(3)4)11-8-17-19(5)10-11;/h6,8,10,12H,1,7,9H2,2-5H3,(H2,14,15,16);1H
InChIKeyOYBOITXUHSQNMF-UHFFFAOYSA-N
XLogP0.99
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
CID 111790134
1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111793716
1-cyclohexyl-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
CID 111790294
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111798521
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111794999
1-[(2,4-dichlorophenyl)methyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111793411
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111793883
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-octan-2-ylguanidine
CID 111793761
1-[2-(4-chlorophenyl)sulfanylethyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
CID 111797078
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111795489
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111796179
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
CID 111796243

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide (CID 111790752) is 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\C)NCC(c1cnn(C)c1)N(C)C.I.
What is the InChIKey of 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is OYBOITXUHSQNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N6.HI/c1-6-7-15-13(14-2)16-9-12(18(3)4)11-8-17-19(5)10-11;/h6,8,10,12H,1,7,9H2,2-5H3,(H2,14,15,16);1H.
What are the key properties of 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 392.29 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 111790752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).