1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide

C20H32IN5O — CID 111971855

IUPAC1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOCCC(C)C)NCc1cccc(Cn2ccnc2)c1.I
InChIInChI=1S/C20H31N5O.HI/c1-17(2)7-11-26-12-9-23-20(21-3)24-14-18-5-4-6-19(13-18)15-25-10-8-22-16-25;/h4-6,8,10,13,16-17H,7,9,11-12,14-15H2,1-3H3,(H2,21,23,24);1H
InChIKeyYKPWWXUWFMXOSS-UHFFFAOYSA-N
MW485.41 g/mol
LogP3.28
Rot. Bonds10

About 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide

1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide (PubChem CID 111971855) has the molecular formula C20H32IN5O and a molecular weight of 485.41 g/mol. Its IUPAC name is 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
PubChem CID111971855
Molecular FormulaC20H32IN5O
Molecular Weight485.41 g/mol
Exact Mass485.17
IUPAC Name1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOCCC(C)C)NCc1cccc(Cn2ccnc2)c1.I
InChIInChI=1S/C20H31N5O.HI/c1-17(2)7-11-26-12-9-23-20(21-3)24-14-18-5-4-6-19(13-18)15-25-10-8-22-16-25;/h4-6,8,10,13,16-17H,7,9,11-12,14-15H2,1-3H3,(H2,21,23,24);1H
InChIKeyYKPWWXUWFMXOSS-UHFFFAOYSA-N
XLogP3.28
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110939355
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111400480
1-[2-(3-chlorophenyl)ethyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111357533
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172490
1-[2-(furan-2-yl)ethyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111353507
1-[(4-chlorophenyl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 111131939
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111192192
1-[(4-fluoro-3-methylphenyl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111853561
1-[2-(2-butoxyethoxy)ethyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 111693420
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110947942
1-[5-(diethylamino)pentan-2-yl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110997804
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295451

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide (CID 111971855) is 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide is C/N=C(\NCCOCCC(C)C)NCc1cccc(Cn2ccnc2)c1.I.
What is the InChIKey of 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
The InChIKey is YKPWWXUWFMXOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O.HI/c1-17(2)7-11-26-12-9-23-20(21-3)24-14-18-5-4-6-19(13-18)15-25-10-8-22-16-25;/h4-6,8,10,13,16-17H,7,9,11-12,14-15H2,1-3H3,(H2,21,23,24);1H.
What are the key properties of 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide has a molecular weight of 485.41 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111971855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).