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

C16H24IN5 — CID 111064058

IUPAC1-butyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCCN/C(N)=N/Cc1ccc(Cn2ccnc2)cc1.I
InChIInChI=1S/C16H23N5.HI/c1-2-3-8-19-16(17)20-11-14-4-6-15(7-5-14)12-21-10-9-18-13-21;/h4-7,9-10,13H,2-3,8,11-12H2,1H3,(H3,17,19,20);1H
InChIKeyCMFWABJKJGRUTF-UHFFFAOYSA-N
MW413.31 g/mol
LogP2.75
Rot. Bonds7

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

1-butyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111064058) has the molecular formula C16H24IN5 and a molecular weight of 413.31 g/mol. Its IUPAC name is 1-butyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111064058
Molecular FormulaC16H24IN5
Molecular Weight413.31 g/mol
Exact Mass413.11
IUPAC Name1-butyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCCN/C(N)=N/Cc1ccc(Cn2ccnc2)cc1.I
InChIInChI=1S/C16H23N5.HI/c1-2-3-8-19-16(17)20-11-14-4-6-15(7-5-14)12-21-10-9-18-13-21;/h4-7,9-10,13H,2-3,8,11-12H2,1H3,(H3,17,19,20);1H
InChIKeyCMFWABJKJGRUTF-UHFFFAOYSA-N
XLogP2.75
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-hexyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111064081
2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111064066
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-diethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110916069
1-(3-ethoxypropyl)-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111051520
1-butyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036349
1-(3-ethylphenyl)-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111064098
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111691331
2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine
CID 111051496
1-butyl-2-[[4-(dimethylamino)phenyl]methyl]guanidine;hydroiodide
CID 111033123
1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178085

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111064058) is 1-butyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCCCN/C(N)=N/Cc1ccc(Cn2ccnc2)cc1.I.
What is the InChIKey of 1-butyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is CMFWABJKJGRUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5.HI/c1-2-3-8-19-16(17)20-11-14-4-6-15(7-5-14)12-21-10-9-18-13-21;/h4-7,9-10,13H,2-3,8,11-12H2,1H3,(H3,17,19,20);1H.
What are the key properties of 1-butyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-butyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 413.31 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111064058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).