1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide

C21H41IN4O2S — CID 111965992

IUPAC1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(N2CCOCC2)CCCCC1)NCC1(O)CCC1SCC.I
InChIInChI=1S/C21H40N4O2S.HI/c1-3-22-19(24-17-21(26)11-8-18(21)28-4-2)23-16-20(9-6-5-7-10-20)25-12-14-27-15-13-25;/h18,26H,3-17H2,1-2H3,(H2,22,23,24);1H
InChIKeyWTTCPEYGKOPOCC-UHFFFAOYSA-N
MW540.56 g/mol
LogP2.84
Rot. Bonds8

About 1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide

1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 111965992) has the molecular formula C21H41IN4O2S and a molecular weight of 540.56 g/mol. Its IUPAC name is 1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
PubChem CID111965992
Molecular FormulaC21H41IN4O2S
Molecular Weight540.56 g/mol
Exact Mass540.20
IUPAC Name1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(N2CCOCC2)CCCCC1)NCC1(O)CCC1SCC.I
InChIInChI=1S/C21H40N4O2S.HI/c1-3-22-19(24-17-21(26)11-8-18(21)28-4-2)23-16-20(9-6-5-7-10-20)25-12-14-27-15-13-25;/h18,26H,3-17H2,1-2H3,(H2,22,23,24);1H
InChIKeyWTTCPEYGKOPOCC-UHFFFAOYSA-N
XLogP2.84
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.56
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111003688
1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-prop-2-ynylguanidine
CID 111003779
1-tert-butyl-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 110966203
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111628914
1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethyl-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111783966
1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111966309
1-ethyl-3-(2-methylsulfonylethyl)-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111003490
1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972461
1-(4-ethoxybutyl)-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003305
1-[3-(dimethylamino)propyl]-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003701
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111755915
1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111003932

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide (CID 111965992) is 1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(N2CCOCC2)CCCCC1)NCC1(O)CCC1SCC.I.
What is the InChIKey of 1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?
The InChIKey is WTTCPEYGKOPOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O2S.HI/c1-3-22-19(24-17-21(26)11-8-18(21)28-4-2)23-16-20(9-6-5-7-10-20)25-12-14-27-15-13-25;/h18,26H,3-17H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 540.56 g/mol, XLogP of 2.84, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111965992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).