1-(6-methylheptan-2-yl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide

C21H34IN5 — CID 111911581

IUPAC1-(6-methylheptan-2-yl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide
SMILESCC(C)CCCC(C)N/C(N)=N/Cc1nccn1CCc1ccccc1.I
InChIInChI=1S/C21H33N5.HI/c1-17(2)8-7-9-18(3)25-21(22)24-16-20-23-13-15-26(20)14-12-19-10-5-4-6-11-19;/h4-6,10-11,13,15,17-18H,7-9,12,14,16H2,1-3H3,(H3,22,24,25);1H
InChIKeyDUFXFKOZBXMXII-UHFFFAOYSA-N
MW483.44 g/mol
LogP4.36
Rot. Bonds10

About 1-(6-methylheptan-2-yl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide

1-(6-methylheptan-2-yl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111911581) has the molecular formula C21H34IN5 and a molecular weight of 483.44 g/mol. Its IUPAC name is 1-(6-methylheptan-2-yl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(6-methylheptan-2-yl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide
PubChem CID111911581
Molecular FormulaC21H34IN5
Molecular Weight483.44 g/mol
Exact Mass483.19
IUPAC Name1-(6-methylheptan-2-yl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide
SMILESCC(C)CCCC(C)N/C(N)=N/Cc1nccn1CCc1ccccc1.I
InChIInChI=1S/C21H33N5.HI/c1-17(2)8-7-9-18(3)25-21(22)24-16-20-23-13-15-26(20)14-12-19-10-5-4-6-11-19;/h4-6,10-11,13,15,17-18H,7-9,12,14,16H2,1-3H3,(H3,22,24,25);1H
InChIKeyDUFXFKOZBXMXII-UHFFFAOYSA-N
XLogP4.36
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.44
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-(1-methoxypropan-2-yl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111911459
1-[1-(2,4-dichlorophenyl)ethyl]-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine
CID 111911528
2-[(1-benzylimidazol-2-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111817154
2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111911487
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-(6-methylheptan-2-yl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111822416
1-(6-methylheptan-2-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111066010
1-(6-methylheptan-2-yl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111063330
2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111911568
1-(cyclobutylmethyl)-2-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111911607
2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111090945

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylheptan-2-yl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(6-methylheptan-2-yl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide (CID 111911581) is 1-(6-methylheptan-2-yl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(6-methylheptan-2-yl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(6-methylheptan-2-yl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide is CC(C)CCCC(C)N/C(N)=N/Cc1nccn1CCc1ccccc1.I.
What is the InChIKey of 1-(6-methylheptan-2-yl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is DUFXFKOZBXMXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5.HI/c1-17(2)8-7-9-18(3)25-21(22)24-16-20-23-13-15-26(20)14-12-19-10-5-4-6-11-19;/h4-6,10-11,13,15,17-18H,7-9,12,14,16H2,1-3H3,(H3,22,24,25);1H.
What are the key properties of 1-(6-methylheptan-2-yl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide?
1-(6-methylheptan-2-yl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 483.44 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylheptan-2-yl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111911581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).