1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine

C23H35N5OS — CID 109438493

IUPAC1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1nccn1CCc1ccccc1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C23H35N5OS/c1-3-24-23(27-20-11-8-12-21(17-20)30(29)4-2)26-18-22-25-14-16-28(22)15-13-19-9-6-5-7-10-19/h5-7,9-10,14,16,20-21H,3-4,8,11-13,15,17-18H2,1-2H3,(H2,24,26,27)
InChIKeyZGDZSIFMYXIXDQ-UHFFFAOYSA-N
MW429.63 g/mol
LogP3.26
Rot. Bonds9

About 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine (PubChem CID 109438493) has the molecular formula C23H35N5OS and a molecular weight of 429.63 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine
PubChem CID109438493
Molecular FormulaC23H35N5OS
Molecular Weight429.63 g/mol
Exact Mass429.26
IUPAC Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1nccn1CCc1ccccc1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C23H35N5OS/c1-3-24-23(27-20-11-8-12-21(17-20)30(29)4-2)26-18-22-25-14-16-28(22)15-13-19-9-6-5-7-10-19/h5-7,9-10,14,16,20-21H,3-4,8,11-13,15,17-18H2,1-2H3,(H2,24,26,27)
InChIKeyZGDZSIFMYXIXDQ-UHFFFAOYSA-N
XLogP3.26
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.63
LogP ≤ 53.26
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'}

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Related Compounds

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 109437999
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 109437998
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-hydroxyphenyl)methyl]guanidine
CID 109438577
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109438570
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine
CID 109439833
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109440924
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 109439950
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 109440408
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 109438782
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 109441440
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 109441468
1,3-diethyl-2-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine
CID 111911648

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine (CID 109438493) is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine is CCN/C(=N\Cc1nccn1CCc1ccccc1)NC1CCCC(S(=O)CC)C1.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine?
The InChIKey is ZGDZSIFMYXIXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5OS/c1-3-24-23(27-20-11-8-12-21(17-20)30(29)4-2)26-18-22-25-14-16-28(22)15-13-19-9-6-5-7-10-19/h5-7,9-10,14,16,20-21H,3-4,8,11-13,15,17-18H2,1-2H3,(H2,24,26,27).
What are the key properties of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine?
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine has a molecular weight of 429.63 g/mol, XLogP of 3.26, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine is sourced from PubChem (CID 109438493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).