1-[2-(1-benzylimidazol-2-yl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide

C18H28IN5 — CID 111042087

IUPAC1-[2-(1-benzylimidazol-2-yl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
SMILESCC(C)CC/N=C(\N)NCCc1nccn1Cc1ccccc1.I
InChIInChI=1S/C18H27N5.HI/c1-15(2)8-10-21-18(19)22-11-9-17-20-12-13-23(17)14-16-6-4-3-5-7-16;/h3-7,12-13,15H,8-11,14H2,1-2H3,(H3,19,21,22);1H
InChIKeyPPXVYYDLKKUNMI-UHFFFAOYSA-N
MW441.36 g/mol
LogP3.04
Rot. Bonds8

About 1-[2-(1-benzylimidazol-2-yl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide

1-[2-(1-benzylimidazol-2-yl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide (PubChem CID 111042087) has the molecular formula C18H28IN5 and a molecular weight of 441.36 g/mol. Its IUPAC name is 1-[2-(1-benzylimidazol-2-yl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1-benzylimidazol-2-yl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
PubChem CID111042087
Molecular FormulaC18H28IN5
Molecular Weight441.36 g/mol
Exact Mass441.14
IUPAC Name1-[2-(1-benzylimidazol-2-yl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
SMILESCC(C)CC/N=C(\N)NCCc1nccn1Cc1ccccc1.I
InChIInChI=1S/C18H27N5.HI/c1-15(2)8-10-21-18(19)22-11-9-17-20-12-13-23(17)14-16-6-4-3-5-7-16;/h3-7,12-13,15H,8-11,14H2,1-2H3,(H3,19,21,22);1H
InChIKeyPPXVYYDLKKUNMI-UHFFFAOYSA-N
XLogP3.04
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.36
LogP ≤ 53.04
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

1-[2-(1-benzylimidazol-2-yl)ethyl]-2-octylguanidine
CID 111042104
1-[2-(1-benzylimidazol-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 111042126
2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111042117
2-(3-methylbutyl)-1-(2-phenylethyl)guanidine
CID 111022873
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[2-(3-methylbutoxy)ethyl]guanidine
CID 111970582
2-[2-(1-benzylimidazol-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111042149
2-(3-methylbutyl)-1-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111039633
N-[2-(1-benzylimidazol-2-yl)ethyl]acetamide;ethane
CID 144709422
2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134056
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111947762
1-[2-(1-benzylimidazol-2-yl)ethyl]-2-methyl-3-propylguanidine
CID 111228267
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-ethylbutyl)guanidine
CID 111890717

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzylimidazol-2-yl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(1-benzylimidazol-2-yl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide (CID 111042087) is 1-[2-(1-benzylimidazol-2-yl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1-benzylimidazol-2-yl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(1-benzylimidazol-2-yl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide is CC(C)CC/N=C(\N)NCCc1nccn1Cc1ccccc1.I.
What is the InChIKey of 1-[2-(1-benzylimidazol-2-yl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide?
The InChIKey is PPXVYYDLKKUNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5.HI/c1-15(2)8-10-21-18(19)22-11-9-17-20-12-13-23(17)14-16-6-4-3-5-7-16;/h3-7,12-13,15H,8-11,14H2,1-2H3,(H3,19,21,22);1H.
What are the key properties of 1-[2-(1-benzylimidazol-2-yl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide?
1-[2-(1-benzylimidazol-2-yl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide has a molecular weight of 441.36 g/mol, XLogP of 3.04, 8 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-(3-methylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111042087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).