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

C19H22IN5O — CID 111051479

IUPAC2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccccc1N/C(N)=N/Cc1cccc(Cn2ccnc2)c1.I
InChIInChI=1S/C19H21N5O.HI/c1-25-18-8-3-2-7-17(18)23-19(20)22-12-15-5-4-6-16(11-15)13-24-10-9-21-14-24;/h2-11,14H,12-13H2,1H3,(H3,20,22,23);1H
InChIKeyNJRIGRZBRRAIHX-UHFFFAOYSA-N
MW463.32 g/mol
LogP3.48
Rot. Bonds6

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

2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111051479) has the molecular formula C19H22IN5O and a molecular weight of 463.32 g/mol. Its IUPAC name is 2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
PubChem CID111051479
Molecular FormulaC19H22IN5O
Molecular Weight463.32 g/mol
Exact Mass463.09
IUPAC Name2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccccc1N/C(N)=N/Cc1cccc(Cn2ccnc2)c1.I
InChIInChI=1S/C19H21N5O.HI/c1-25-18-8-3-2-7-17(18)23-19(20)22-12-15-5-4-6-16(11-15)13-24-10-9-21-14-24;/h2-11,14H,12-13H2,1H3,(H3,20,22,23);1H
InChIKeyNJRIGRZBRRAIHX-UHFFFAOYSA-N
XLogP3.48
TPSA77.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.32
LogP ≤ 53.48
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'}

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Related Compounds

2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111090732
2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine
CID 111051496
2-[(2-imidazol-1-ylphenyl)methyl]-1-(2-methoxyphenyl)guanidine
CID 111074361
2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111051513
1-(3-ethoxypropyl)-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111051520
1-(3-ethylphenyl)-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111064098
1-(2-methoxyphenyl)-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide
CID 111082128
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111809135
3-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]-N-methylbenzamide
CID 111058777
2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine
CID 111064053
1-(2-methoxyphenyl)-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine
CID 111082129
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(2-methoxyphenyl)guanidine
CID 111809136

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide (CID 111051479) is 2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide is COc1ccccc1N/C(N)=N/Cc1cccc(Cn2ccnc2)c1.I.
What is the InChIKey of 2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is NJRIGRZBRRAIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O.HI/c1-25-18-8-3-2-7-17(18)23-19(20)22-12-15-5-4-6-16(11-15)13-24-10-9-21-14-24;/h2-11,14H,12-13H2,1H3,(H3,20,22,23);1H.
What are the key properties of 2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide?
2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 463.32 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111051479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).