1-cyclohexyl-3-ethyl-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide

C16H32IN3O3S — CID 111790271

IUPAC1-cyclohexyl-3-ethyl-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(S(C)(=O)=O)CCOCC1)NC1CCCCC1.I
InChIInChI=1S/C16H31N3O3S.HI/c1-3-17-15(19-14-7-5-4-6-8-14)18-13-16(23(2,20)21)9-11-22-12-10-16;/h14H,3-13H2,1-2H3,(H2,17,18,19);1H
InChIKeyIPFZPKFSBWHCCJ-UHFFFAOYSA-N
MW473.42 g/mol
LogP2.09
Rot. Bonds5

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

1-cyclohexyl-3-ethyl-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111790271) has the molecular formula C16H32IN3O3S and a molecular weight of 473.42 g/mol. Its IUPAC name is 1-cyclohexyl-3-ethyl-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclohexyl-3-ethyl-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide
PubChem CID111790271
Molecular FormulaC16H32IN3O3S
Molecular Weight473.42 g/mol
Exact Mass473.12
IUPAC Name1-cyclohexyl-3-ethyl-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(S(C)(=O)=O)CCOCC1)NC1CCCCC1.I
InChIInChI=1S/C16H31N3O3S.HI/c1-3-17-15(19-14-7-5-4-6-8-14)18-13-16(23(2,20)21)9-11-22-12-10-16;/h14H,3-13H2,1-2H3,(H2,17,18,19);1H
InChIKeyIPFZPKFSBWHCCJ-UHFFFAOYSA-N
XLogP2.09
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 52.09
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine
CID 111797036
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide
CID 110991868
1-cyclopentyl-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine
CID 111833833
1-cyclopentyl-3-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 110989990
2-[[(cyclohexylamino)-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 110958738
1-cyclohexyl-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 110959191
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide
CID 110989964
1-cyclopentyl-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 110990936
2-(2-tert-butylsulfonylethyl)-1-cyclohexyl-3-ethylguanidine;hydroiodide
CID 111573490
1-(1-acetylpiperidin-4-yl)-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 119139737
1-cyclopentyl-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine
CID 120973749
1-cyclopropyl-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 110989153

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-ethyl-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclohexyl-3-ethyl-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide (CID 111790271) is 1-cyclohexyl-3-ethyl-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclohexyl-3-ethyl-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclohexyl-3-ethyl-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(S(C)(=O)=O)CCOCC1)NC1CCCCC1.I.
What is the InChIKey of 1-cyclohexyl-3-ethyl-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is IPFZPKFSBWHCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O3S.HI/c1-3-17-15(19-14-7-5-4-6-8-14)18-13-16(23(2,20)21)9-11-22-12-10-16;/h14H,3-13H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-cyclohexyl-3-ethyl-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide?
1-cyclohexyl-3-ethyl-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 473.42 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-ethyl-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111790271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).