1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine

C20H41N5O3S — CID 111003969

IUPAC1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
SMILESCCN/C(=N\CC1(N2CCOCC2)CCCCC1)NCCCN(C)S(=O)(=O)CC
InChIInChI=1S/C20H41N5O3S/c1-4-21-19(22-12-9-13-24(3)29(26,27)5-2)23-18-20(10-7-6-8-11-20)25-14-16-28-17-15-25/h4-18H2,1-3H3,(H2,21,22,23)
InChIKeySEAXMXUXVOLRRU-UHFFFAOYSA-N
MW431.65 g/mol
LogP1.25
Rot. Bonds10

About 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine

1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine (PubChem CID 111003969) has the molecular formula C20H41N5O3S and a molecular weight of 431.65 g/mol. Its IUPAC name is 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
PubChem CID111003969
Molecular FormulaC20H41N5O3S
Molecular Weight431.65 g/mol
Exact Mass431.29
IUPAC Name1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
SMILESCCN/C(=N\CC1(N2CCOCC2)CCCCC1)NCCCN(C)S(=O)(=O)CC
InChIInChI=1S/C20H41N5O3S/c1-4-21-19(22-12-9-13-24(3)29(26,27)5-2)23-18-20(10-7-6-8-11-20)25-14-16-28-17-15-25/h4-18H2,1-3H3,(H2,21,22,23)
InChIKeySEAXMXUXVOLRRU-UHFFFAOYSA-N
XLogP1.25
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.65
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-(dimethylamino)propyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003701
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003667
1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972461
1-ethyl-3-(2-methylsulfonylethyl)-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111003490
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111628914
1-(4-ethoxybutyl)-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003305
1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003649
1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111509929
methyl 6-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111003912
1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111003229
1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide
CID 111936492
1-tert-butyl-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 110966203

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine (CID 111003969) is 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine is CCN/C(=N\CC1(N2CCOCC2)CCCCC1)NCCCN(C)S(=O)(=O)CC.
What is the InChIKey of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
The InChIKey is SEAXMXUXVOLRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N5O3S/c1-4-21-19(22-12-9-13-24(3)29(26,27)5-2)23-18-20(10-7-6-8-11-20)25-14-16-28-17-15-25/h4-18H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine?
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine has a molecular weight of 431.65 g/mol, XLogP of 1.25, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine is sourced from PubChem (CID 111003969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).