2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide

C24H32IN5O — CID 111189243

IUPAC2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cn2cnc3ccccc32)cc1)NC1CCC(O)CC1.I
InChIInChI=1S/C24H31N5O.HI/c1-2-25-24(28-20-11-13-21(30)14-12-20)26-15-18-7-9-19(10-8-18)16-29-17-27-22-5-3-4-6-23(22)29;/h3-10,17,20-21,30H,2,11-16H2,1H3,(H2,25,26,28);1H
InChIKeyPQJOSXSTHSEBBW-UHFFFAOYSA-N
MW533.46 g/mol
LogP4.06
Rot. Bonds6

About 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide

2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide (PubChem CID 111189243) has the molecular formula C24H32IN5O and a molecular weight of 533.46 g/mol. Its IUPAC name is 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
PubChem CID111189243
Molecular FormulaC24H32IN5O
Molecular Weight533.46 g/mol
Exact Mass533.17
IUPAC Name2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cn2cnc3ccccc32)cc1)NC1CCC(O)CC1.I
InChIInChI=1S/C24H31N5O.HI/c1-2-25-24(28-20-11-13-21(30)14-12-20)26-15-18-7-9-19(10-8-18)16-29-17-27-22-5-3-4-6-23(22)29;/h3-10,17,20-21,30H,2,11-16H2,1H3,(H2,25,26,28);1H
InChIKeyPQJOSXSTHSEBBW-UHFFFAOYSA-N
XLogP4.06
TPSA74.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.46
LogP ≤ 54.06
H-Bond Donors ≤ 53
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

2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111189244
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-cyclopropyl-3-ethylguanidine
CID 110988468
2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111189338
2-benzyl-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190104
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190887
2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111979203
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111945173
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111190744
1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 110957833
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111234423
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111189457
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111191000

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide (CID 111189243) is 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(Cn2cnc3ccccc32)cc1)NC1CCC(O)CC1.I.
What is the InChIKey of 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide?
The InChIKey is PQJOSXSTHSEBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O.HI/c1-2-25-24(28-20-11-13-21(30)14-12-20)26-15-18-7-9-19(10-8-18)16-29-17-27-22-5-3-4-6-23(22)29;/h3-10,17,20-21,30H,2,11-16H2,1H3,(H2,25,26,28);1H.
What are the key properties of 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide?
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide has a molecular weight of 533.46 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide is sourced from PubChem (CID 111189243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).