1-(1-methoxypropan-2-yl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide

C17H26IN5O — CID 111911459

IUPAC1-(1-methoxypropan-2-yl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/Cc1nccn1CCc1ccccc1.I
InChIInChI=1S/C17H25N5O.HI/c1-14(13-23-2)21-17(18)20-12-16-19-9-11-22(16)10-8-15-6-4-3-5-7-15;/h3-7,9,11,14H,8,10,12-13H2,1-2H3,(H3,18,20,21);1H
InChIKeyGRHVGNDGLRRKQD-UHFFFAOYSA-N
MW443.33 g/mol
LogP2.18
Rot. Bonds8

About 1-(1-methoxypropan-2-yl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide

1-(1-methoxypropan-2-yl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111911459) has the molecular formula C17H26IN5O and a molecular weight of 443.33 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide
PubChem CID111911459
Molecular FormulaC17H26IN5O
Molecular Weight443.33 g/mol
Exact Mass443.12
IUPAC Name1-(1-methoxypropan-2-yl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/Cc1nccn1CCc1ccccc1.I
InChIInChI=1S/C17H25N5O.HI/c1-14(13-23-2)21-17(18)20-12-16-19-9-11-22(16)10-8-15-6-4-3-5-7-15;/h3-7,9,11,14H,8,10,12-13H2,1-2H3,(H3,18,20,21);1H
InChIKeyGRHVGNDGLRRKQD-UHFFFAOYSA-N
XLogP2.18
TPSA77.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 52.18
H-Bond Donors ≤ 52
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-[(1-benzylimidazol-2-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111817154
1-(6-methylheptan-2-yl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111911581
1-[1-(2,4-dichlorophenyl)ethyl]-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine
CID 111911528
2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111911487
1-(1-methoxypropan-2-yl)-2-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111050513
1-cyclopropyl-2-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 75512611
1-(4-methylphenyl)-2-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111911639
1-(1-methoxypropan-2-yl)-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 56801729
1-(cyclobutylmethyl)-2-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111911607
2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111911568
1-(1-methoxypropan-2-yl)-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine
CID 111054295
2-[(2-ethylphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111817664

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(1-methoxypropan-2-yl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide (CID 111911459) is 1-(1-methoxypropan-2-yl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide is COCC(C)N/C(N)=N/Cc1nccn1CCc1ccccc1.I.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is GRHVGNDGLRRKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O.HI/c1-14(13-23-2)21-17(18)20-12-16-19-9-11-22(16)10-8-15-6-4-3-5-7-15;/h3-7,9,11,14H,8,10,12-13H2,1-2H3,(H3,18,20,21);1H.
What are the key properties of 1-(1-methoxypropan-2-yl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide?
1-(1-methoxypropan-2-yl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 443.33 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111911459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).