2-[(1-benzylimidazol-2-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide

C21H26IN5 — CID 111817145

IUPAC2-[(1-benzylimidazol-2-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCC(C)c1cccc(N/C(N)=N/Cc2nccn2Cc2ccccc2)c1.I
InChIInChI=1S/C21H25N5.HI/c1-16(2)18-9-6-10-19(13-18)25-21(22)24-14-20-23-11-12-26(20)15-17-7-4-3-5-8-17;/h3-13,16H,14-15H2,1-2H3,(H3,22,24,25);1H
InChIKeyJYKUJWZHMQOYCZ-UHFFFAOYSA-N
MW475.38 g/mol
LogP4.60
Rot. Bonds6

About 2-[(1-benzylimidazol-2-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide

2-[(1-benzylimidazol-2-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (PubChem CID 111817145) has the molecular formula C21H26IN5 and a molecular weight of 475.38 g/mol. Its IUPAC name is 2-[(1-benzylimidazol-2-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1-benzylimidazol-2-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
PubChem CID111817145
Molecular FormulaC21H26IN5
Molecular Weight475.38 g/mol
Exact Mass475.12
IUPAC Name2-[(1-benzylimidazol-2-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCC(C)c1cccc(N/C(N)=N/Cc2nccn2Cc2ccccc2)c1.I
InChIInChI=1S/C21H25N5.HI/c1-16(2)18-9-6-10-19(13-18)25-21(22)24-14-20-23-11-12-26(20)15-17-7-4-3-5-8-17;/h3-13,16H,14-15H2,1-2H3,(H3,22,24,25);1H
InChIKeyJYKUJWZHMQOYCZ-UHFFFAOYSA-N
XLogP4.60
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 54.60
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-[2-(1-benzylimidazol-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111042149
2-[(1-benzylimidazol-2-yl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111817135
1-(3-propan-2-ylphenyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111038147
2-[(1-benzylimidazol-2-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111817154
2-[(3-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111046293
2-[(1-benzylimidazol-2-yl)methyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 111817189
2-[(1-benzylimidazol-2-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide
CID 111817223
2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111088492
2-[(4-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111025993
2-[(2-imidazol-1-ylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111074422
1-(3-propan-2-ylphenyl)-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111089630
2-[(1-benzylimidazol-2-yl)methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide
CID 111817215

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylimidazol-2-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(1-benzylimidazol-2-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (CID 111817145) is 2-[(1-benzylimidazol-2-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(1-benzylimidazol-2-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(1-benzylimidazol-2-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is CC(C)c1cccc(N/C(N)=N/Cc2nccn2Cc2ccccc2)c1.I.
What is the InChIKey of 2-[(1-benzylimidazol-2-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The InChIKey is JYKUJWZHMQOYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5.HI/c1-16(2)18-9-6-10-19(13-18)25-21(22)24-14-20-23-11-12-26(20)15-17-7-4-3-5-8-17;/h3-13,16H,14-15H2,1-2H3,(H3,22,24,25);1H.
What are the key properties of 2-[(1-benzylimidazol-2-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
2-[(1-benzylimidazol-2-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide has a molecular weight of 475.38 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylimidazol-2-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111817145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).