1-[(2-ethoxyphenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide

C21H26IN5O — CID 111880778

IUPAC1-[(2-ethoxyphenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCOc1ccccc1CN/C(=N\C)NCc1ccccc1-n1ccnc1.I
InChIInChI=1S/C21H25N5O.HI/c1-3-27-20-11-7-5-9-18(20)15-25-21(22-2)24-14-17-8-4-6-10-19(17)26-13-12-23-16-26;/h4-13,16H,3,14-15H2,1-2H3,(H2,22,24,25);1H
InChIKeyRZXURGDQYKOUNJ-UHFFFAOYSA-N
MW491.38 g/mol
LogP3.75
Rot. Bonds7

About 1-[(2-ethoxyphenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide

1-[(2-ethoxyphenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111880778) has the molecular formula C21H26IN5O and a molecular weight of 491.38 g/mol. Its IUPAC name is 1-[(2-ethoxyphenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-ethoxyphenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111880778
Molecular FormulaC21H26IN5O
Molecular Weight491.38 g/mol
Exact Mass491.12
IUPAC Name1-[(2-ethoxyphenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCOc1ccccc1CN/C(=N\C)NCc1ccccc1-n1ccnc1.I
InChIInChI=1S/C21H25N5O.HI/c1-3-27-20-11-7-5-9-18(20)15-25-21(22-2)24-14-17-8-4-6-10-19(17)26-13-12-23-16-26;/h4-13,16H,3,14-15H2,1-2H3,(H2,22,24,25);1H
InChIKeyRZXURGDQYKOUNJ-UHFFFAOYSA-N
XLogP3.75
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.38
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 1-[(2-ethoxyphenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide 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-benzyl-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110954851
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359195
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193923
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111942606
1-[2-(4-fluorophenyl)ethyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine
CID 111230379
1-[(2-ethoxyphenyl)methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 111881073
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111627066
1-cyclohexyl-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110959252
1-[(3-chlorophenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111176161
1-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111322953
1-[3-(cyclopropylmethoxy)propyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111390924
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111698872

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxyphenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2-ethoxyphenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111880778) is 1-[(2-ethoxyphenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2-ethoxyphenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2-ethoxyphenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide is CCOc1ccccc1CN/C(=N\C)NCc1ccccc1-n1ccnc1.I.
What is the InChIKey of 1-[(2-ethoxyphenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is RZXURGDQYKOUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O.HI/c1-3-27-20-11-7-5-9-18(20)15-25-21(22-2)24-14-17-8-4-6-10-19(17)26-13-12-23-16-26;/h4-13,16H,3,14-15H2,1-2H3,(H2,22,24,25);1H.
What are the key properties of 1-[(2-ethoxyphenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[(2-ethoxyphenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 491.38 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxyphenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111880778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).