2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide

C20H24IN5 — CID 111064066

IUPAC2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccc(Cn2ccnc2)cc1)NCCc1ccccc1
InChIInChI=1S/C20H23N5.HI/c21-20(23-11-10-17-4-2-1-3-5-17)24-14-18-6-8-19(9-7-18)15-25-13-12-22-16-25;/h1-9,12-13,16H,10-11,14-15H2,(H3,21,23,24);1H
InChIKeyBESMIPVHZXGKDH-UHFFFAOYSA-N
MW461.35 g/mol
LogP3.20
Rot. Bonds7

About 2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide

2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 111064066) has the molecular formula C20H24IN5 and a molecular weight of 461.35 g/mol. Its IUPAC name is 2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
PubChem CID111064066
Molecular FormulaC20H24IN5
Molecular Weight461.35 g/mol
Exact Mass461.11
IUPAC Name2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccc(Cn2ccnc2)cc1)NCCc1ccccc1
InChIInChI=1S/C20H23N5.HI/c21-20(23-11-10-17-4-2-1-3-5-17)24-14-18-6-8-19(9-7-18)15-25-13-12-22-16-25;/h1-9,12-13,16H,10-11,14-15H2,(H3,21,23,24);1H
InChIKeyBESMIPVHZXGKDH-UHFFFAOYSA-N
XLogP3.20
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.35
LogP ≤ 53.20
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

2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine
CID 111051496
1-butyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111064058
1-hexyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111064081
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135408
1-(2-phenylethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111063314
1-(2-phenylethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111071760
2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 91642297
1-butan-2-yl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 75532376
1-(3-ethylphenyl)-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111064098
1,3-diethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110916069
2-[[4-(dimethylamino)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111033131
1-(3-ethoxypropyl)-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111051520

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide (CID 111064066) is 2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide is I.N/C(=N\Cc1ccc(Cn2ccnc2)cc1)NCCc1ccccc1.
What is the InChIKey of 2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide?
The InChIKey is BESMIPVHZXGKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5.HI/c21-20(23-11-10-17-4-2-1-3-5-17)24-14-18-6-8-19(9-7-18)15-25-13-12-22-16-25;/h1-9,12-13,16H,10-11,14-15H2,(H3,21,23,24);1H.
What are the key properties of 2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide?
2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 461.35 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111064066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).