1-(3-ethoxypropyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide

C17H26IN5O — CID 111224734

IUPAC1-(3-ethoxypropyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\C)NCc1ncc(-c2ccccc2)[nH]1.I
InChIInChI=1S/C17H25N5O.HI/c1-3-23-11-7-10-19-17(18-2)21-13-16-20-12-15(22-16)14-8-5-4-6-9-14;/h4-6,8-9,12H,3,7,10-11,13H2,1-2H3,(H,20,22)(H2,18,19,21);1H
InChIKeyUDFYFWOIIMRFMB-UHFFFAOYSA-N
MW443.33 g/mol
LogP2.79
Rot. Bonds8

About 1-(3-ethoxypropyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide

1-(3-ethoxypropyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111224734) has the molecular formula C17H26IN5O and a molecular weight of 443.33 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
PubChem CID111224734
Molecular FormulaC17H26IN5O
Molecular Weight443.33 g/mol
Exact Mass443.12
IUPAC Name1-(3-ethoxypropyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(=N\C)NCc1ncc(-c2ccccc2)[nH]1.I
InChIInChI=1S/C17H25N5O.HI/c1-3-23-11-7-10-19-17(18-2)21-13-16-20-12-15(22-16)14-8-5-4-6-9-14;/h4-6,8-9,12H,3,7,10-11,13H2,1-2H3,(H,20,22)(H2,18,19,21);1H
InChIKeyUDFYFWOIIMRFMB-UHFFFAOYSA-N
XLogP2.79
TPSA74.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.33
LogP ≤ 52.79
H-Bond Donors ≤ 53
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-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111405093
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111399120
1-(2-methoxyethyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 110942436
2-methyl-1-(4-methylsulfanylbutyl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111628244
2-methyl-1-(2-methylsulfanylethyl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111344559
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111233212
2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259956
2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111349764
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111948769
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111266711
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111251420
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111956368

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxypropyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide (CID 111224734) is 1-(3-ethoxypropyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxypropyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide is CCOCCCN/C(=N\C)NCc1ncc(-c2ccccc2)[nH]1.I.
What is the InChIKey of 1-(3-ethoxypropyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is UDFYFWOIIMRFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O.HI/c1-3-23-11-7-10-19-17(18-2)21-13-16-20-12-15(22-16)14-8-5-4-6-9-14;/h4-6,8-9,12H,3,7,10-11,13H2,1-2H3,(H,20,22)(H2,18,19,21);1H.
What are the key properties of 1-(3-ethoxypropyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?
1-(3-ethoxypropyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 443.33 g/mol, XLogP of 2.79, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111224734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).