1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide

C17H30IN5 — CID 111208509

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCn1cc(C)cn1)NCCC1=CCCCC1.I
InChIInChI=1S/C17H29N5.HI/c1-15-13-21-22(14-15)12-6-10-19-17(18-2)20-11-9-16-7-4-3-5-8-16;/h7,13-14H,3-6,8-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyXEIIPUKRYRNKBP-UHFFFAOYSA-N
MW431.37 g/mol
LogP3.26
Rot. Bonds7

About 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide

1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111208509) has the molecular formula C17H30IN5 and a molecular weight of 431.37 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
PubChem CID111208509
Molecular FormulaC17H30IN5
Molecular Weight431.37 g/mol
Exact Mass431.15
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCn1cc(C)cn1)NCCC1=CCCCC1.I
InChIInChI=1S/C17H29N5.HI/c1-15-13-21-22(14-15)12-6-10-19-17(18-2)20-11-9-16-7-4-3-5-8-16;/h7,13-14H,3-6,8-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyXEIIPUKRYRNKBP-UHFFFAOYSA-N
XLogP3.26
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine
CID 111208516
2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981238
2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198801
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine
CID 111773412
1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111793716
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 111381164
1-butyl-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
CID 111761388
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109401609
1-[2-(cyclohexen-1-yl)ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111208339
1-[2-(cyclohexen-1-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110941011
ethyl 4-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111208241
1-[2-(cyclohexen-1-yl)ethyl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine
CID 111208462

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide (CID 111208509) is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide is C/N=C(\NCCCn1cc(C)cn1)NCCC1=CCCCC1.I.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is XEIIPUKRYRNKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5.HI/c1-15-13-21-22(14-15)12-6-10-19-17(18-2)20-11-9-16-7-4-3-5-8-16;/h7,13-14H,3-6,8-12H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide?
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 431.37 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111208509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).