1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-phenylbutyl)guanidine;hydroiodide

C20H34IN3OS — CID 109437020

IUPAC1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-phenylbutyl)guanidine;hydroiodide
SMILESCCC(CN/C(=N\C)NC1CCCC(S(=O)CC)C1)c1ccccc1.I
InChIInChI=1S/C20H33N3OS.HI/c1-4-16(17-10-7-6-8-11-17)15-22-20(21-3)23-18-12-9-13-19(14-18)25(24)5-2;/h6-8,10-11,16,18-19H,4-5,9,12-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyHGDHVMOGCHXUOB-UHFFFAOYSA-N
MW491.48 g/mol
LogP4.04
Rot. Bonds7

About 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-phenylbutyl)guanidine;hydroiodide

1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-phenylbutyl)guanidine;hydroiodide (PubChem CID 109437020) has the molecular formula C20H34IN3OS and a molecular weight of 491.48 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-phenylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-phenylbutyl)guanidine;hydroiodide
PubChem CID109437020
Molecular FormulaC20H34IN3OS
Molecular Weight491.48 g/mol
Exact Mass491.15
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-phenylbutyl)guanidine;hydroiodide
SMILESCCC(CN/C(=N\C)NC1CCCC(S(=O)CC)C1)c1ccccc1.I
InChIInChI=1S/C20H33N3OS.HI/c1-4-16(17-10-7-6-8-11-17)15-22-20(21-3)23-18-12-9-13-19(14-18)25(24)5-2;/h6-8,10-11,16,18-19H,4-5,9,12-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyHGDHVMOGCHXUOB-UHFFFAOYSA-N
XLogP4.04
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.48
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[2-(diethylamino)-2-phenylethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109436953
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-phenoxypropyl)guanidine
CID 109438161
1-(2-ethylbutyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109440055
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 109439594
1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437467
1-(2,2-difluoroethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109438875
1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440042
1-(3-ethylsulfinylcyclohexyl)-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 109438280
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine
CID 109437595
1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109438261
1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109439680
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 109440100

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-phenylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-phenylbutyl)guanidine;hydroiodide (CID 109437020) is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-phenylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-phenylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-phenylbutyl)guanidine;hydroiodide is CCC(CN/C(=N\C)NC1CCCC(S(=O)CC)C1)c1ccccc1.I.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-phenylbutyl)guanidine;hydroiodide?
The InChIKey is HGDHVMOGCHXUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3OS.HI/c1-4-16(17-10-7-6-8-11-17)15-22-20(21-3)23-18-12-9-13-19(14-18)25(24)5-2;/h6-8,10-11,16,18-19H,4-5,9,12-15H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-phenylbutyl)guanidine;hydroiodide?
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-phenylbutyl)guanidine;hydroiodide has a molecular weight of 491.48 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-phenylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 109437020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).