1-(3-cyclohexyloxypropyl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide

C15H33IN4O3S — CID 111398312

IUPAC1-(3-cyclohexyloxypropyl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCNS(C)(=O)=O)NCCCOC1CCCCC1.I
InChIInChI=1S/C15H32N4O3S.HI/c1-16-15(17-10-6-12-19-23(2,20)21)18-11-7-13-22-14-8-4-3-5-9-14;/h14,19H,3-13H2,1-2H3,(H2,16,17,18);1H
InChIKeyIOHKEAJXIBXYTQ-UHFFFAOYSA-N
MW476.43 g/mol
LogP1.45
Rot. Bonds10

About 1-(3-cyclohexyloxypropyl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide

1-(3-cyclohexyloxypropyl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111398312) has the molecular formula C15H33IN4O3S and a molecular weight of 476.43 g/mol. Its IUPAC name is 1-(3-cyclohexyloxypropyl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-cyclohexyloxypropyl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide
PubChem CID111398312
Molecular FormulaC15H33IN4O3S
Molecular Weight476.43 g/mol
Exact Mass476.13
IUPAC Name1-(3-cyclohexyloxypropyl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCNS(C)(=O)=O)NCCCOC1CCCCC1.I
InChIInChI=1S/C15H32N4O3S.HI/c1-16-15(17-10-6-12-19-23(2,20)21)18-11-7-13-22-14-8-4-3-5-9-14;/h14,19H,3-13H2,1-2H3,(H2,16,17,18);1H
InChIKeyIOHKEAJXIBXYTQ-UHFFFAOYSA-N
XLogP1.45
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.43
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

tert-butyl N-[3-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111396820
1-(3-cyclohexyloxypropyl)-2-methyl-3-(2-methylpropyl)guanidine
CID 111178790
1-cyclopentyl-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide
CID 110990818
1-(3-cyclopentyloxypropyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111346015
1-(3-cyclohexyloxypropyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111398059
1-[3-(methanesulfonamido)propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111406998
1-(3-cyclopentyloxypropyl)-2-methyl-3-(4-methylpentyl)guanidine
CID 111943805
1-cyclohexyl-3-(3-cyclopentyloxypropyl)-2-methylguanidine
CID 110957884
3-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111397382
N-[2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide
CID 111397998
1-(3-cyclohexyloxypropyl)-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111397047
1-(3-cyclopentyloxypropyl)-3-(4-ethoxybutyl)-2-methylguanidine
CID 111946277

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexyloxypropyl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(3-cyclohexyloxypropyl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide (CID 111398312) is 1-(3-cyclohexyloxypropyl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-cyclohexyloxypropyl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(3-cyclohexyloxypropyl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCNS(C)(=O)=O)NCCCOC1CCCCC1.I.
What is the InChIKey of 1-(3-cyclohexyloxypropyl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is IOHKEAJXIBXYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4O3S.HI/c1-16-15(17-10-6-12-19-23(2,20)21)18-11-7-13-22-14-8-4-3-5-9-14;/h14,19H,3-13H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-(3-cyclohexyloxypropyl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide?
1-(3-cyclohexyloxypropyl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 476.43 g/mol, XLogP of 1.45, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexyloxypropyl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111398312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).