2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide

C21H34IN5OS — CID 109438636

IUPAC2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCn1cnc2ccccc21)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C21H33N5OS.HI/c1-3-22-21(25-17-9-7-10-18(15-17)28(27)4-2)23-13-8-14-26-16-24-19-11-5-6-12-20(19)26;/h5-6,11-12,16-18H,3-4,7-10,13-15H2,1-2H3,(H2,22,23,25);1H
InChIKeyMEVKCUOQZPOMPK-UHFFFAOYSA-N
MW531.51 g/mol
LogP3.68
Rot. Bonds8

About 2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide

2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide (PubChem CID 109438636) has the molecular formula C21H34IN5OS and a molecular weight of 531.51 g/mol. Its IUPAC name is 2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
PubChem CID109438636
Molecular FormulaC21H34IN5OS
Molecular Weight531.51 g/mol
Exact Mass531.15
IUPAC Name2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCn1cnc2ccccc21)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C21H33N5OS.HI/c1-3-22-21(25-17-9-7-10-18(15-17)28(27)4-2)23-13-8-14-26-16-24-19-11-5-6-12-20(19)26;/h5-6,11-12,16-18H,3-4,7-10,13-15H2,1-2H3,(H2,22,23,25);1H
InChIKeyMEVKCUOQZPOMPK-UHFFFAOYSA-N
XLogP3.68
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.51
LogP ≤ 53.68
H-Bond Donors ≤ 52
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

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-indol-1-ylpropyl)guanidine;hydroiodide
CID 109440420
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-indol-1-ylpropyl)guanidine
CID 109440421
2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111189338
2-[3-(benzimidazol-1-yl)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111142752
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-phenoxybutyl)guanidine
CID 109439813
2-[3-(2-chlorophenyl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109440285
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-phenylmethoxybutyl)guanidine
CID 109439895
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
CID 109439142
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine
CID 109439917
N-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 109437114
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide
CID 109437396
N-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide
CID 109438019

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide (CID 109438636) is 2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide is CCN/C(=N\CCCn1cnc2ccccc21)NC1CCCC(S(=O)CC)C1.I.
What is the InChIKey of 2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide?
The InChIKey is MEVKCUOQZPOMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5OS.HI/c1-3-22-21(25-17-9-7-10-18(15-17)28(27)4-2)23-13-8-14-26-16-24-19-11-5-6-12-20(19)26;/h5-6,11-12,16-18H,3-4,7-10,13-15H2,1-2H3,(H2,22,23,25);1H.
What are the key properties of 2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide?
2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide has a molecular weight of 531.51 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide is sourced from PubChem (CID 109438636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).