1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine

C21H30N4O2S — CID 109439833

IUPAC1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncc(-c2ccccc2)o1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C21H30N4O2S/c1-3-22-21(25-17-11-8-12-18(13-17)28(26)4-2)24-15-20-23-14-19(27-20)16-9-6-5-7-10-16/h5-7,9-10,14,17-18H,3-4,8,11-13,15H2,1-2H3,(H2,22,24,25)
InChIKeyOYQODBACIKLPGW-UHFFFAOYSA-N
MW402.56 g/mol
LogP3.48
Rot. Bonds7

About 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine (PubChem CID 109439833) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine
PubChem CID109439833
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncc(-c2ccccc2)o1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C21H30N4O2S/c1-3-22-21(25-17-11-8-12-18(13-17)28(26)4-2)24-15-20-23-14-19(27-20)16-9-6-5-7-10-16/h5-7,9-10,14,17-18H,3-4,8,11-13,15H2,1-2H3,(H2,22,24,25)
InChIKeyOYQODBACIKLPGW-UHFFFAOYSA-N
XLogP3.48
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.48
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-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 109440408
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109438768
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine
CID 109438493
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 109441440
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-hydroxyphenyl)methyl]guanidine
CID 109438577
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 109437999
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-nitrophenyl)methyl]guanidine
CID 109438587
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-phenoxybutyl)guanidine
CID 109439813
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 109437998
2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109441344
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109439198
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 109437875

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine (CID 109439833) is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine is CCN/C(=N\Cc1ncc(-c2ccccc2)o1)NC1CCCC(S(=O)CC)C1.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine?
The InChIKey is OYQODBACIKLPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-3-22-21(25-17-11-8-12-18(13-17)28(26)4-2)24-15-20-23-14-19(27-20)16-9-6-5-7-10-16/h5-7,9-10,14,17-18H,3-4,8,11-13,15H2,1-2H3,(H2,22,24,25).
What are the key properties of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine?
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine has a molecular weight of 402.56 g/mol, XLogP of 3.48, 7 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-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine is sourced from PubChem (CID 109439833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).