1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide

C21H36IN3OS — CID 111828100

IUPAC1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(SCC)CCOCC1)NC(C)CCc1ccccc1.I
InChIInChI=1S/C21H35N3OS.HI/c1-4-22-20(23-17-21(26-5-2)13-15-25-16-14-21)24-18(3)11-12-19-9-7-6-8-10-19;/h6-10,18H,4-5,11-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyFNSLJRZIEOHOJC-UHFFFAOYSA-N
MW505.51 g/mol
LogP4.48
Rot. Bonds9

About 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide

1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (PubChem CID 111828100) has the molecular formula C21H36IN3OS and a molecular weight of 505.51 g/mol. Its IUPAC name is 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
PubChem CID111828100
Molecular FormulaC21H36IN3OS
Molecular Weight505.51 g/mol
Exact Mass505.16
IUPAC Name1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(SCC)CCOCC1)NC(C)CCc1ccccc1.I
InChIInChI=1S/C21H35N3OS.HI/c1-4-22-20(23-17-21(26-5-2)13-15-25-16-14-21)24-18(3)11-12-19-9-7-6-8-10-19;/h6-10,18H,4-5,11-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyFNSLJRZIEOHOJC-UHFFFAOYSA-N
XLogP4.48
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.51
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111827584
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-(4-phenylbutan-2-yl)guanidine
CID 111172407
2-methyl-1-[(4-methylsulfanyloxan-4-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111511485
1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111829100
2-benzyl-1-ethyl-3-[(4-ethylsulfanyloxan-4-yl)methyl]guanidine
CID 111826052
1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111832191
1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111515780
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172196
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 110999694
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172208
1-ethyl-2-(2-ethylsulfonylethyl)-3-(4-phenylbutan-2-yl)guanidine
CID 111171873
2-(3-ethoxypropyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172620

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (CID 111828100) is 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is CCN/C(=N\CC1(SCC)CCOCC1)NC(C)CCc1ccccc1.I.
What is the InChIKey of 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The InChIKey is FNSLJRZIEOHOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3OS.HI/c1-4-22-20(23-17-21(26-5-2)13-15-25-16-14-21)24-18(3)11-12-19-9-7-6-8-10-19;/h6-10,18H,4-5,11-17H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide has a molecular weight of 505.51 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111828100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).