2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide

C25H26IN5O — CID 111090732

IUPAC2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccccc1N/C(N)=N/Cc1ccccc1-c1ccc(Cn2ccnc2)cc1.I
InChIInChI=1S/C25H25N5O.HI/c1-31-24-9-5-4-8-23(24)29-25(26)28-16-21-6-2-3-7-22(21)20-12-10-19(11-13-20)17-30-15-14-27-18-30;/h2-15,18H,16-17H2,1H3,(H3,26,28,29);1H
InChIKeyCUHVQSLEUPTBMY-UHFFFAOYSA-N
MW539.42 g/mol
LogP5.15
Rot. Bonds7

About 2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide

2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111090732) has the molecular formula C25H26IN5O and a molecular weight of 539.42 g/mol. Its IUPAC name is 2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
PubChem CID111090732
Molecular FormulaC25H26IN5O
Molecular Weight539.42 g/mol
Exact Mass539.12
IUPAC Name2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccccc1N/C(N)=N/Cc1ccccc1-c1ccc(Cn2ccnc2)cc1.I
InChIInChI=1S/C25H25N5O.HI/c1-31-24-9-5-4-8-23(24)29-25(26)28-16-21-6-2-3-7-22(21)20-12-10-19(11-13-20)17-30-15-14-27-18-30;/h2-15,18H,16-17H2,1H3,(H3,26,28,29);1H
InChIKeyCUHVQSLEUPTBMY-UHFFFAOYSA-N
XLogP5.15
TPSA77.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.42
LogP ≤ 55.15
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

1-(3-chloro-4-methoxyphenyl)-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine
CID 111090791
2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111051479
2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-1-(3-methylphenyl)guanidine
CID 111090735
2-[(2-imidazol-1-ylphenyl)methyl]-1-(2-methoxyphenyl)guanidine
CID 111074361
1-(2,5-dimethoxyphenyl)-2-[[2-[4-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide
CID 111081545
1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111225934
1-tert-butyl-3-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]guanidine;hydroiodide
CID 110965621
1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111850271
1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474398
1-(2-methoxyphenyl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide
CID 111046321
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216017
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111036259

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide (CID 111090732) is 2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide is COc1ccccc1N/C(N)=N/Cc1ccccc1-c1ccc(Cn2ccnc2)cc1.I.
What is the InChIKey of 2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is CUHVQSLEUPTBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O.HI/c1-31-24-9-5-4-8-23(24)29-25(26)28-16-21-6-2-3-7-22(21)20-12-10-19(11-13-20)17-30-15-14-27-18-30;/h2-15,18H,16-17H2,1H3,(H3,26,28,29);1H.
What are the key properties of 2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide?
2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 539.42 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111090732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).