1-[2-(1-benzylimidazol-2-yl)ethyl]-2-octylguanidine

C21H33N5 — CID 111042104

IUPAC1-[2-(1-benzylimidazol-2-yl)ethyl]-2-octylguanidine
SMILESCCCCCCCC/N=C(\N)NCCc1nccn1Cc1ccccc1
InChIInChI=1S/C21H33N5/c1-2-3-4-5-6-10-14-24-21(22)25-15-13-20-23-16-17-26(20)18-19-11-8-7-9-12-19/h7-9,11-12,16-17H,2-6,10,13-15,18H2,1H3,(H3,22,24,25)
InChIKeyHZMWHPFNBOSYGS-UHFFFAOYSA-N
MW355.53 g/mol
LogP3.74
Rot. Bonds12

About 1-[2-(1-benzylimidazol-2-yl)ethyl]-2-octylguanidine

1-[2-(1-benzylimidazol-2-yl)ethyl]-2-octylguanidine (PubChem CID 111042104) has the molecular formula C21H33N5 and a molecular weight of 355.53 g/mol. Its IUPAC name is 1-[2-(1-benzylimidazol-2-yl)ethyl]-2-octylguanidine.

Molecular Properties

Compound Name1-[2-(1-benzylimidazol-2-yl)ethyl]-2-octylguanidine
PubChem CID111042104
Molecular FormulaC21H33N5
Molecular Weight355.53 g/mol
Exact Mass355.27
IUPAC Name1-[2-(1-benzylimidazol-2-yl)ethyl]-2-octylguanidine
SMILESCCCCCCCC/N=C(\N)NCCc1nccn1Cc1ccccc1
InChIInChI=1S/C21H33N5/c1-2-3-4-5-6-10-14-24-21(22)25-15-13-20-23-16-17-26(20)18-19-11-8-7-9-12-19/h7-9,11-12,16-17H,2-6,10,13-15,18H2,1H3,(H3,22,24,25)
InChIKeyHZMWHPFNBOSYGS-UHFFFAOYSA-N
XLogP3.74
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 53.74
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'}

Analyze 1-[2-(1-benzylimidazol-2-yl)ethyl]-2-octylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(1-benzylimidazol-2-yl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 111042087
1-[2-(1-benzylimidazol-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 111042126
2-hexyl-1-(2-phenylethyl)guanidine
CID 111022881
2-octyl-1-(2-phenylethyl)guanidine
CID 10903026
1-benzyl-2-octylimidazole
CID 70491727
2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111042117
1-[2-(1-benzylimidazol-2-yl)ethyl]-2-methyl-3-propylguanidine
CID 111228267
1-[2-(1-benzylimidazol-2-yl)ethyl]-2-[2-(2-butoxyethoxy)ethyl]-3-ethylguanidine;hydroiodide
CID 111694045
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110976578
2-hexyl-1-(2-pyridin-2-ylethyl)guanidine
CID 111023818
2-hexyl-1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111033877
1-[2-(1-benzylimidazol-2-yl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111223650

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzylimidazol-2-yl)ethyl]-2-octylguanidine?
The IUPAC name of 1-[2-(1-benzylimidazol-2-yl)ethyl]-2-octylguanidine (CID 111042104) is 1-[2-(1-benzylimidazol-2-yl)ethyl]-2-octylguanidine.
What is the SMILES notation for 1-[2-(1-benzylimidazol-2-yl)ethyl]-2-octylguanidine?
The canonical SMILES for 1-[2-(1-benzylimidazol-2-yl)ethyl]-2-octylguanidine is CCCCCCCC/N=C(\N)NCCc1nccn1Cc1ccccc1.
What is the InChIKey of 1-[2-(1-benzylimidazol-2-yl)ethyl]-2-octylguanidine?
The InChIKey is HZMWHPFNBOSYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5/c1-2-3-4-5-6-10-14-24-21(22)25-15-13-20-23-16-17-26(20)18-19-11-8-7-9-12-19/h7-9,11-12,16-17H,2-6,10,13-15,18H2,1H3,(H3,22,24,25).
What are the key properties of 1-[2-(1-benzylimidazol-2-yl)ethyl]-2-octylguanidine?
1-[2-(1-benzylimidazol-2-yl)ethyl]-2-octylguanidine has a molecular weight of 355.53 g/mol, XLogP of 3.74, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzylimidazol-2-yl)ethyl]-2-octylguanidine is sourced from PubChem (CID 111042104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).