1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine

C23H32N4O2S — CID 109438459

IUPAC1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCc2cccnc2OCc2ccccc2)C1
InChIInChI=1S/C23H32N4O2S/c1-3-30(28)21-13-7-12-20(15-21)27-23(24-2)26-16-19-11-8-14-25-22(19)29-17-18-9-5-4-6-10-18/h4-6,8-11,14,20-21H,3,7,12-13,15-17H2,1-2H3,(H2,24,26,27)
InChIKeyUGRGRSFOLQEBBH-UHFFFAOYSA-N
MW428.60 g/mol
LogP3.41
Rot. Bonds8

About 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine

1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine (PubChem CID 109438459) has the molecular formula C23H32N4O2S and a molecular weight of 428.60 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
PubChem CID109438459
Molecular FormulaC23H32N4O2S
Molecular Weight428.60 g/mol
Exact Mass428.22
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCc2cccnc2OCc2ccccc2)C1
InChIInChI=1S/C23H32N4O2S/c1-3-30(28)21-13-7-12-20(15-21)27-23(24-2)26-16-19-11-8-14-25-22(19)29-17-18-9-5-4-6-10-18/h4-6,8-11,14,20-21H,3,7,12-13,15-17H2,1-2H3,(H2,24,26,27)
InChIKeyUGRGRSFOLQEBBH-UHFFFAOYSA-N
XLogP3.41
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 53.41
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-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437467
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine
CID 109436929
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(naphthalen-1-ylmethyl)guanidine
CID 109439445
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109440098
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 110985405
1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440042
1-[(1-benzylcyclopropyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109440539
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 109439671
1-(3-ethylsulfinylcyclohexyl)-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 109437024
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109437532
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 109437578
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 109437700

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine (CID 109438459) is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine is CCS(=O)C1CCCC(N/C(=N/C)NCc2cccnc2OCc2ccccc2)C1.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine?
The InChIKey is UGRGRSFOLQEBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2S/c1-3-30(28)21-13-7-12-20(15-21)27-23(24-2)26-16-19-11-8-14-25-22(19)29-17-18-9-5-4-6-10-18/h4-6,8-11,14,20-21H,3,7,12-13,15-17H2,1-2H3,(H2,24,26,27).
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine?
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine has a molecular weight of 428.60 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 109438459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).