1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine

C21H40N4O3S — CID 109437207

IUPAC1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(C1CCOC1)N1CCOCC1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C21H40N4O3S/c1-3-22-21(24-18-6-5-7-19(14-18)29(26)4-2)23-15-20(17-8-11-28-16-17)25-9-12-27-13-10-25/h17-20H,3-16H2,1-2H3,(H2,22,23,24)
InChIKeyBLDVXKWBDZVWGZ-UHFFFAOYSA-N
MW428.64 g/mol
LogP1.36
Rot. Bonds8

About 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine (PubChem CID 109437207) has the molecular formula C21H40N4O3S and a molecular weight of 428.64 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine
PubChem CID109437207
Molecular FormulaC21H40N4O3S
Molecular Weight428.64 g/mol
Exact Mass428.28
IUPAC Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(C1CCOC1)N1CCOCC1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C21H40N4O3S/c1-3-22-21(24-18-6-5-7-19(14-18)29(26)4-2)23-15-20(17-8-11-28-16-17)25-9-12-27-13-10-25/h17-20H,3-16H2,1-2H3,(H2,22,23,24)
InChIKeyBLDVXKWBDZVWGZ-UHFFFAOYSA-N
XLogP1.36
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.64
LogP ≤ 51.36
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-2-(2-ethylbutyl)-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109438567
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 109438665
1-ethyl-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914121
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 109441033
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(2-methylpiperidin-1-yl)propyl]guanidine
CID 109438091
N-ethyl-2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]acetamide
CID 109437985
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109440382
methyl 3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-2-methylpropanoate;hydroiodide
CID 109437272
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-methylbutyl)guanidine
CID 109438691
N-ethyl-2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]acetamide;hydroiodide
CID 109437984
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 109437136
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 109438733

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine (CID 109437207) is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine is CCN/C(=N\CC(C1CCOC1)N1CCOCC1)NC1CCCC(S(=O)CC)C1.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine?
The InChIKey is BLDVXKWBDZVWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O3S/c1-3-22-21(24-18-6-5-7-19(14-18)29(26)4-2)23-15-20(17-8-11-28-16-17)25-9-12-27-13-10-25/h17-20H,3-16H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine?
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine has a molecular weight of 428.64 g/mol, XLogP of 1.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine is sourced from PubChem (CID 109437207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).