2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine

C21H35N3O4S — CID 111580853

IUPAC2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine
SMILESCCN/C(=N\CC1(c2ccc(OC)c(OC)c2)CCCCC1)NCCS(C)(=O)=O
InChIInChI=1S/C21H35N3O4S/c1-5-22-20(23-13-14-29(4,25)26)24-16-21(11-7-6-8-12-21)17-9-10-18(27-2)19(15-17)28-3/h9-10,15H,5-8,11-14,16H2,1-4H3,(H2,22,23,24)
InChIKeyBUFMSCYMERBIBE-UHFFFAOYSA-N
MW425.60 g/mol
LogP2.51
Rot. Bonds9

About 2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine

2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine (PubChem CID 111580853) has the molecular formula C21H35N3O4S and a molecular weight of 425.60 g/mol. Its IUPAC name is 2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine.

Molecular Properties

Compound Name2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine
PubChem CID111580853
Molecular FormulaC21H35N3O4S
Molecular Weight425.60 g/mol
Exact Mass425.23
IUPAC Name2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine
SMILESCCN/C(=N\CC1(c2ccc(OC)c(OC)c2)CCCCC1)NCCS(C)(=O)=O
InChIInChI=1S/C21H35N3O4S/c1-5-22-20(23-13-14-29(4,25)26)24-16-21(11-7-6-8-12-21)17-9-10-18(27-2)19(15-17)28-3/h9-10,15H,5-8,11-14,16H2,1-4H3,(H2,22,23,24)
InChIKeyBUFMSCYMERBIBE-UHFFFAOYSA-N
XLogP2.51
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-methylsulfonylethyl)-2-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852474
1-ethyl-3-(2-methylsulfonylethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855485
1-ethyl-3-(3-methylsulfonylpropyl)-2-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852540
1-ethyl-3-(3-methylsulfonylpropyl)-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111852539
2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-(2-methoxyethyl)guanidine
CID 111335934
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[(1-phenylcyclopentyl)methyl]guanidine
CID 111573533
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(1-hydroxycyclohexyl)methyl]guanidine
CID 111214355
1-ethyl-3-(3-methylsulfonylpropyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide
CID 111687281
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(2-methylsulfonylethyl)guanidine
CID 109476563
1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 111581035
1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111580833
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 111213029

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine?
The IUPAC name of 2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine (CID 111580853) is 2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine.
What is the SMILES notation for 2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine?
The canonical SMILES for 2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine is CCN/C(=N\CC1(c2ccc(OC)c(OC)c2)CCCCC1)NCCS(C)(=O)=O.
What is the InChIKey of 2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine?
The InChIKey is BUFMSCYMERBIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O4S/c1-5-22-20(23-13-14-29(4,25)26)24-16-21(11-7-6-8-12-21)17-9-10-18(27-2)19(15-17)28-3/h9-10,15H,5-8,11-14,16H2,1-4H3,(H2,22,23,24).
What are the key properties of 2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine?
2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine has a molecular weight of 425.60 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine is sourced from PubChem (CID 111580853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).