2-[(1-hydroxycyclobutyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide

C18H22IN3O2 — CID 111801699

IUPAC2-[(1-hydroxycyclobutyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
SMILESI.N/C(=N\CC1(O)CCC1)Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C18H21N3O2.HI/c19-17(20-13-18(22)10-5-11-18)21-14-6-4-9-16(12-14)23-15-7-2-1-3-8-15;/h1-4,6-9,12,22H,5,10-11,13H2,(H3,19,20,21);1H
InChIKeyXMWRUUQDWGLCSZ-UHFFFAOYSA-N
MW439.30 g/mol
LogP3.74
Rot. Bonds5

About 2-[(1-hydroxycyclobutyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide

2-[(1-hydroxycyclobutyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide (PubChem CID 111801699) has the molecular formula C18H22IN3O2 and a molecular weight of 439.30 g/mol. Its IUPAC name is 2-[(1-hydroxycyclobutyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1-hydroxycyclobutyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
PubChem CID111801699
Molecular FormulaC18H22IN3O2
Molecular Weight439.30 g/mol
Exact Mass439.08
IUPAC Name2-[(1-hydroxycyclobutyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
SMILESI.N/C(=N\CC1(O)CCC1)Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C18H21N3O2.HI/c19-17(20-13-18(22)10-5-11-18)21-14-6-4-9-16(12-14)23-15-7-2-1-3-8-15;/h1-4,6-9,12,22H,5,10-11,13H2,(H3,19,20,21);1H
InChIKeyXMWRUUQDWGLCSZ-UHFFFAOYSA-N
XLogP3.74
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.30
LogP ≤ 53.74
H-Bond Donors ≤ 53
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

2-[(1-hydroxycyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine
CID 111078425
2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111970256
1-(3-ethylphenyl)-2-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide
CID 111801667
2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(3-phenoxyphenyl)guanidine
CID 111809246
2-ethyl-1-(3-phenoxyphenyl)guanidine
CID 55068736
2-(cyclopropylmethyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111598069
2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-(3-phenoxyphenyl)guanidine
CID 111722133
1-(3-ethylphenyl)-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111088645
2-[(1-hydroxycyclopentyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111088658
2-methyl-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 110912668
2-(2-oxo-2-piperidin-1-ylethyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111598749
2-[[amino-(3-phenoxyanilino)methylidene]amino]-N-phenylacetamide
CID 111599308

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxycyclobutyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(1-hydroxycyclobutyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide (CID 111801699) is 2-[(1-hydroxycyclobutyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(1-hydroxycyclobutyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(1-hydroxycyclobutyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide is I.N/C(=N\CC1(O)CCC1)Nc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 2-[(1-hydroxycyclobutyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The InChIKey is XMWRUUQDWGLCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2.HI/c19-17(20-13-18(22)10-5-11-18)21-14-6-4-9-16(12-14)23-15-7-2-1-3-8-15;/h1-4,6-9,12,22H,5,10-11,13H2,(H3,19,20,21);1H.
What are the key properties of 2-[(1-hydroxycyclobutyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
2-[(1-hydroxycyclobutyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide has a molecular weight of 439.30 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxycyclobutyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111801699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).