2-[(2-cyclobutyloxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide

C20H26IN3O — CID 111816435

IUPAC2-[(2-cyclobutyloxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/Cc2ccccc2OC2CCC2)c1.I
InChIInChI=1S/C20H25N3O.HI/c1-14-10-15(2)12-17(11-14)23-20(21)22-13-16-6-3-4-9-19(16)24-18-7-5-8-18;/h3-4,6,9-12,18H,5,7-8,13H2,1-2H3,(H3,21,22,23);1H
InChIKeyLDEXUAQCHRNENM-UHFFFAOYSA-N
MW451.35 g/mol
LogP4.78
Rot. Bonds5

About 2-[(2-cyclobutyloxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide

2-[(2-cyclobutyloxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide (PubChem CID 111816435) has the molecular formula C20H26IN3O and a molecular weight of 451.35 g/mol. Its IUPAC name is 2-[(2-cyclobutyloxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-cyclobutyloxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
PubChem CID111816435
Molecular FormulaC20H26IN3O
Molecular Weight451.35 g/mol
Exact Mass451.11
IUPAC Name2-[(2-cyclobutyloxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/Cc2ccccc2OC2CCC2)c1.I
InChIInChI=1S/C20H25N3O.HI/c1-14-10-15(2)12-17(11-14)23-20(21)22-13-16-6-3-4-9-19(16)24-18-7-5-8-18;/h3-4,6,9-12,18H,5,7-8,13H2,1-2H3,(H3,21,22,23);1H
InChIKeyLDEXUAQCHRNENM-UHFFFAOYSA-N
XLogP4.78
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-cyclobutyloxyphenyl)methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111816431
2-[(2-cyclobutyloxyphenyl)methyl]guanidine;hydroiodide
CID 111428507
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111811390
2-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111071478
2-[(2-cyclobutyloxyphenyl)methyl]-1,1-diethylguanidine
CID 111816448
1-(3,5-dimethylphenyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111033224
N'-[(2-cyclobutyloxyphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111816443
2-[(2-cyclobutyloxyphenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 119148013
1-(3,5-dimethylphenyl)-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111813357
2-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111819739
N-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111046826
2-(3-cyclopentyloxypropyl)-1-(3,5-dimethylphenyl)guanidine
CID 111089975

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclobutyloxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(2-cyclobutyloxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide (CID 111816435) is 2-[(2-cyclobutyloxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-cyclobutyloxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(2-cyclobutyloxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide is Cc1cc(C)cc(N/C(N)=N/Cc2ccccc2OC2CCC2)c1.I.
What is the InChIKey of 2-[(2-cyclobutyloxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
The InChIKey is LDEXUAQCHRNENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O.HI/c1-14-10-15(2)12-17(11-14)23-20(21)22-13-16-6-3-4-9-19(16)24-18-7-5-8-18;/h3-4,6,9-12,18H,5,7-8,13H2,1-2H3,(H3,21,22,23);1H.
What are the key properties of 2-[(2-cyclobutyloxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
2-[(2-cyclobutyloxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide has a molecular weight of 451.35 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclobutyloxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111816435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).