1-(3-cyclohexyloxypropyl)-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide

C21H32IN5O — CID 111397048

IUPAC1-(3-cyclohexyloxypropyl)-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOC1CCCCC1)NCc1ccccc1-n1ccnc1.I
InChIInChI=1S/C21H31N5O.HI/c1-22-21(24-12-7-15-27-19-9-3-2-4-10-19)25-16-18-8-5-6-11-20(18)26-14-13-23-17-26;/h5-6,8,11,13-14,17,19H,2-4,7,9-10,12,15-16H2,1H3,(H2,22,24,25);1H
InChIKeyOBEFQXGCNXSWHB-UHFFFAOYSA-N
MW497.43 g/mol
LogP3.89
Rot. Bonds8

About 1-(3-cyclohexyloxypropyl)-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide

1-(3-cyclohexyloxypropyl)-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111397048) has the molecular formula C21H32IN5O and a molecular weight of 497.43 g/mol. Its IUPAC name is 1-(3-cyclohexyloxypropyl)-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-cyclohexyloxypropyl)-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111397048
Molecular FormulaC21H32IN5O
Molecular Weight497.43 g/mol
Exact Mass497.17
IUPAC Name1-(3-cyclohexyloxypropyl)-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOC1CCCCC1)NCc1ccccc1-n1ccnc1.I
InChIInChI=1S/C21H31N5O.HI/c1-22-21(24-12-7-15-27-19-9-3-2-4-10-19)25-16-18-8-5-6-11-20(18)26-14-13-23-17-26;/h5-6,8,11,13-14,17,19H,2-4,7,9-10,12,15-16H2,1H3,(H2,22,24,25);1H
InChIKeyOBEFQXGCNXSWHB-UHFFFAOYSA-N
XLogP3.89
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 53.89
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-[3-(cyclopropylmethoxy)propyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111390924
1-cyclohexyl-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110959252
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111942606
1-[3-(azepan-1-yl)propyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine
CID 111325304
1-(3-cyclopentyloxypropyl)-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111849552
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111627066
1-(3-cyclopentyloxypropyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215490
1-benzyl-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110954851
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359195
1-[(2-ethoxyphenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111880778
1-(3-cyclohexyloxypropyl)-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374906
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193923

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexyloxypropyl)-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(3-cyclohexyloxypropyl)-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111397048) is 1-(3-cyclohexyloxypropyl)-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-cyclohexyloxypropyl)-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(3-cyclohexyloxypropyl)-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCOC1CCCCC1)NCc1ccccc1-n1ccnc1.I.
What is the InChIKey of 1-(3-cyclohexyloxypropyl)-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is OBEFQXGCNXSWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O.HI/c1-22-21(24-12-7-15-27-19-9-3-2-4-10-19)25-16-18-8-5-6-11-20(18)26-14-13-23-17-26;/h5-6,8,11,13-14,17,19H,2-4,7,9-10,12,15-16H2,1H3,(H2,22,24,25);1H.
What are the key properties of 1-(3-cyclohexyloxypropyl)-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide?
1-(3-cyclohexyloxypropyl)-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 497.43 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexyloxypropyl)-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111397048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).