1-hexyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine

C18H27N5 — CID 111064081

IUPAC1-hexyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCCCCCN/C(N)=N/Cc1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C18H27N5/c1-2-3-4-5-10-21-18(19)22-13-16-6-8-17(9-7-16)14-23-12-11-20-15-23/h6-9,11-12,15H,2-5,10,13-14H2,1H3,(H3,19,21,22)
InChIKeyBONLBZDUQMPVHM-UHFFFAOYSA-N
MW313.45 g/mol
LogP2.92
Rot. Bonds9

About 1-hexyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine

1-hexyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111064081) has the molecular formula C18H27N5 and a molecular weight of 313.45 g/mol. Its IUPAC name is 1-hexyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-hexyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111064081
Molecular FormulaC18H27N5
Molecular Weight313.45 g/mol
Exact Mass313.23
IUPAC Name1-hexyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCCCCCN/C(N)=N/Cc1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C18H27N5/c1-2-3-4-5-10-21-18(19)22-13-16-6-8-17(9-7-16)14-23-12-11-20-15-23/h6-9,11-12,15H,2-5,10,13-14H2,1H3,(H3,19,21,22)
InChIKeyBONLBZDUQMPVHM-UHFFFAOYSA-N
XLogP2.92
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 52.92
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'}

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Related Compounds

1-butyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111064058
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-(3-ethoxypropyl)-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111051520
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-pentylguanidine
CID 111129345
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
2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-octylguanidine
CID 111803739
1-octyl-2-(pyridin-3-ylmethyl)guanidine
CID 111023328
1-hexyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111079758
1-(3-ethylphenyl)-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111064098
2-[[4-(dimethylamino)phenyl]methyl]-1-hexylguanidine
CID 111033144

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-hexyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111064081) is 1-hexyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-hexyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-hexyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine is CCCCCCN/C(N)=N/Cc1ccc(Cn2ccnc2)cc1.
What is the InChIKey of 1-hexyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is BONLBZDUQMPVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5/c1-2-3-4-5-10-21-18(19)22-13-16-6-8-17(9-7-16)14-23-12-11-20-15-23/h6-9,11-12,15H,2-5,10,13-14H2,1H3,(H3,19,21,22).
What are the key properties of 1-hexyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine?
1-hexyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 313.45 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111064081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).