1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine

C18H31N3OS — CID 109477212

IUPAC1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)s1)NCC1(CCO)CCCCC1
InChIInChI=1S/C18H31N3OS/c1-3-19-17(20-13-16-8-7-15(2)23-16)21-14-18(11-12-22)9-5-4-6-10-18/h7-8,22H,3-6,9-14H2,1-2H3,(H2,19,20,21)
InChIKeyIMLOQWOUYPPNQO-UHFFFAOYSA-N
MW337.53 g/mol
LogP3.44
Rot. Bonds7

About 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine

1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine (PubChem CID 109477212) has the molecular formula C18H31N3OS and a molecular weight of 337.53 g/mol. Its IUPAC name is 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
PubChem CID109477212
Molecular FormulaC18H31N3OS
Molecular Weight337.53 g/mol
Exact Mass337.22
IUPAC Name1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)s1)NCC1(CCO)CCCCC1
InChIInChI=1S/C18H31N3OS/c1-3-19-17(20-13-16-8-7-15(2)23-16)21-14-18(11-12-22)9-5-4-6-10-18/h7-8,22H,3-6,9-14H2,1-2H3,(H2,19,20,21)
InChIKeyIMLOQWOUYPPNQO-UHFFFAOYSA-N
XLogP3.44
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.53
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109476854
2-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109476853
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 109477370
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109478017
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 109477555
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477183
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 109478253
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477457
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 109478230
1-ethyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898451
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 109476609
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477657

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine (CID 109477212) is 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine is CCN/C(=N\Cc1ccc(C)s1)NCC1(CCO)CCCCC1.
What is the InChIKey of 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is IMLOQWOUYPPNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3OS/c1-3-19-17(20-13-16-8-7-15(2)23-16)21-14-18(11-12-22)9-5-4-6-10-18/h7-8,22H,3-6,9-14H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine?
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 337.53 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 109477212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).