2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide

C17H36IN3O4S — CID 111519118

IUPAC2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOC1CCCCC1)NCCOCCS(C)(=O)=O.I
InChIInChI=1S/C17H35N3O4S.HI/c1-3-18-17(20-11-13-23-14-15-25(2,21)22)19-10-7-12-24-16-8-5-4-6-9-16;/h16H,3-15H2,1-2H3,(H2,18,19,20);1H
InChIKeySRCKCNVYSBSLJD-UHFFFAOYSA-N
MW505.46 g/mol
LogP1.96
Rot. Bonds12

About 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide

2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide (PubChem CID 111519118) has the molecular formula C17H36IN3O4S and a molecular weight of 505.46 g/mol. Its IUPAC name is 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
PubChem CID111519118
Molecular FormulaC17H36IN3O4S
Molecular Weight505.46 g/mol
Exact Mass505.15
IUPAC Name2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOC1CCCCC1)NCCOCCS(C)(=O)=O.I
InChIInChI=1S/C17H35N3O4S.HI/c1-3-18-17(20-11-13-23-14-15-25(2,21)22)19-10-7-12-24-16-8-5-4-6-9-16;/h16H,3-15H2,1-2H3,(H2,18,19,20);1H
InChIKeySRCKCNVYSBSLJD-UHFFFAOYSA-N
XLogP1.96
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.46
LogP ≤ 51.96
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(2-cycloheptyloxyethyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine
CID 111575637
2-(3-cyclohexylpropyl)-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111671465
2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111397135
1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]-2-nonylguanidine;hydroiodide
CID 111518762
2-(3-butoxypropyl)-1-(3-cyclopentyloxypropyl)-3-ethylguanidine
CID 111238739
2-(2-cycloheptyloxyethyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
CID 111576436
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111397561
methyl 5-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111575678
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111513673
2-(3-cyclohexyloxypropyl)-1-ethyl-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111398063
3-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111397142
2-[3-(benzenesulfonyl)propyl]-1-(3-cyclohexyloxypropyl)-3-ethylguanidine;hydroiodide
CID 111397160

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide (CID 111519118) is 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide is CCN/C(=N\CCCOC1CCCCC1)NCCOCCS(C)(=O)=O.I.
What is the InChIKey of 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The InChIKey is SRCKCNVYSBSLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O4S.HI/c1-3-18-17(20-11-13-23-14-15-25(2,21)22)19-10-7-12-24-16-8-5-4-6-9-16;/h16H,3-15H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide has a molecular weight of 505.46 g/mol, XLogP of 1.96, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111519118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).