2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide

C22H28IN5O — CID 111004748

IUPAC2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccccc1)NCc1cccc(Cn2ccnc2C)c1.I
InChIInChI=1S/C22H27N5O.HI/c1-18-24-11-13-27(18)17-20-8-6-7-19(15-20)16-26-22(23-2)25-12-14-28-21-9-4-3-5-10-21;/h3-11,13,15H,12,14,16-17H2,1-2H3,(H2,23,25,26);1H
InChIKeyQNIHPAVMFYTVFE-UHFFFAOYSA-N
MW505.40 g/mol
LogP3.60
Rot. Bonds8

About 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide

2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide (PubChem CID 111004748) has the molecular formula C22H28IN5O and a molecular weight of 505.40 g/mol. Its IUPAC name is 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
PubChem CID111004748
Molecular FormulaC22H28IN5O
Molecular Weight505.40 g/mol
Exact Mass505.13
IUPAC Name2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccccc1)NCc1cccc(Cn2ccnc2C)c1.I
InChIInChI=1S/C22H27N5O.HI/c1-18-24-11-13-27(18)17-20-8-6-7-19(15-20)16-26-22(23-2)25-12-14-28-21-9-4-3-5-10-21;/h3-11,13,15H,12,14,16-17H2,1-2H3,(H2,23,25,26);1H
InChIKeyQNIHPAVMFYTVFE-UHFFFAOYSA-N
XLogP3.60
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.40
LogP ≤ 53.60
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

2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418634
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(3-phenoxypropyl)guanidine
CID 111418635
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276402
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403731
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111358603
1-(3-cyclohexyloxypropyl)-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111398130
2-methyl-1-(2-phenoxyethyl)-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111791291
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111200301
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416950
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110947991
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955654
1-(3-indol-1-ylpropyl)-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
CID 111341959

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide (CID 111004748) is 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide is C/N=C(\NCCOc1ccccc1)NCc1cccc(Cn2ccnc2C)c1.I.
What is the InChIKey of 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide?
The InChIKey is QNIHPAVMFYTVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O.HI/c1-18-24-11-13-27(18)17-20-8-6-7-19(15-20)16-26-22(23-2)25-12-14-28-21-9-4-3-5-10-21;/h3-11,13,15H,12,14,16-17H2,1-2H3,(H2,23,25,26);1H.
What are the key properties of 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide?
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide has a molecular weight of 505.40 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111004748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).