2-[(2-cyclobutyloxyphenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide

C21H26IN3O2 — CID 119148013

IUPAC2-[(2-cyclobutyloxyphenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccccc1OC1CCC1)NC1CCOc2ccccc21
InChIInChI=1S/C21H25N3O2.HI/c22-21(24-18-12-13-25-20-11-4-2-9-17(18)20)23-14-15-6-1-3-10-19(15)26-16-7-5-8-16;/h1-4,6,9-11,16,18H,5,7-8,12-14H2,(H3,22,23,24);1H
InChIKeyLDJCYBHUNKSJOY-UHFFFAOYSA-N
MW479.36 g/mol
LogP4.16
Rot. Bonds5

About 2-[(2-cyclobutyloxyphenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide

2-[(2-cyclobutyloxyphenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide (PubChem CID 119148013) has the molecular formula C21H26IN3O2 and a molecular weight of 479.36 g/mol. Its IUPAC name is 2-[(2-cyclobutyloxyphenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-cyclobutyloxyphenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
PubChem CID119148013
Molecular FormulaC21H26IN3O2
Molecular Weight479.36 g/mol
Exact Mass479.11
IUPAC Name2-[(2-cyclobutyloxyphenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccccc1OC1CCC1)NC1CCOc2ccccc21
InChIInChI=1S/C21H25N3O2.HI/c22-21(24-18-12-13-25-20-11-4-2-9-17(18)20)23-14-15-6-1-3-10-19(15)26-16-7-5-8-16;/h1-4,6,9-11,16,18H,5,7-8,12-14H2,(H3,22,23,24);1H
InChIKeyLDJCYBHUNKSJOY-UHFFFAOYSA-N
XLogP4.16
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.36
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
CID 111821148
2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111600269
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111597519
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(dimethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111598017
2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111597857
cyclopentyl 4-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]butanoate;hydroiodide
CID 111810885
2-[(2-cyclobutyloxyphenyl)methyl]guanidine;hydroiodide
CID 111428507
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 119151917
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111598471
1-(3,4-dihydro-2H-chromen-4-yl)-2-propylguanidine;hydroiodide
CID 75418867
2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 111597858
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-methyl-2-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 119161127

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclobutyloxyphenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide?
The IUPAC name of 2-[(2-cyclobutyloxyphenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide (CID 119148013) is 2-[(2-cyclobutyloxyphenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-cyclobutyloxyphenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[(2-cyclobutyloxyphenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide is I.N/C(=N\Cc1ccccc1OC1CCC1)NC1CCOc2ccccc21.
What is the InChIKey of 2-[(2-cyclobutyloxyphenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide?
The InChIKey is LDJCYBHUNKSJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2.HI/c22-21(24-18-12-13-25-20-11-4-2-9-17(18)20)23-14-15-6-1-3-10-19(15)26-16-7-5-8-16;/h1-4,6,9-11,16,18H,5,7-8,12-14H2,(H3,22,23,24);1H.
What are the key properties of 2-[(2-cyclobutyloxyphenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide?
2-[(2-cyclobutyloxyphenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide has a molecular weight of 479.36 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclobutyloxyphenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 119148013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).