1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide

C18H33IN6 — CID 111793716

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCC1=CCCCC1)NCC(c1cnn(C)c1)N(C)C.I
InChIInChI=1S/C18H32N6.HI/c1-19-18(20-11-10-15-8-6-5-7-9-15)21-13-17(23(2)3)16-12-22-24(4)14-16;/h8,12,14,17H,5-7,9-11,13H2,1-4H3,(H2,19,20,21);1H
InChIKeyROSVUATZDJCVIK-UHFFFAOYSA-N
MW460.41 g/mol
LogP2.70
Rot. Bonds7

About 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide

1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111793716) has the molecular formula C18H33IN6 and a molecular weight of 460.41 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111793716
Molecular FormulaC18H33IN6
Molecular Weight460.41 g/mol
Exact Mass460.18
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCC1=CCCCC1)NCC(c1cnn(C)c1)N(C)C.I
InChIInChI=1S/C18H32N6.HI/c1-19-18(20-11-10-15-8-6-5-7-9-15)21-13-17(23(2)3)16-12-22-24(4)14-16;/h8,12,14,17H,5-7,9-11,13H2,1-4H3,(H2,19,20,21);1H
InChIKeyROSVUATZDJCVIK-UHFFFAOYSA-N
XLogP2.70
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 52.70
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-[2-(cyclohexen-1-yl)ethyl]-2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-ethylguanidine
CID 111793697
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111790752
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178396
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111796179
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 111208509
2-amino-N-[2-(cyclohexen-1-yl)ethyl]-2-(1-methylpyrazol-4-yl)acetamide
CID 115289768
1-cyclohexyl-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
CID 111790294
1-benzyl-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
CID 111790134
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]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111798521
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111209379
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111795489

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide (CID 111793716) is 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCC1=CCCCC1)NCC(c1cnn(C)c1)N(C)C.I.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is ROSVUATZDJCVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6.HI/c1-19-18(20-11-10-15-8-6-5-7-9-15)21-13-17(23(2)3)16-12-22-24(4)14-16;/h8,12,14,17H,5-7,9-11,13H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?
1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 460.41 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111793716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).