2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide

C19H27IN4O — CID 111690437

IUPAC2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESCC(C)(C)Oc1ccccc1C/N=C(\N)NCCc1ccccn1.I
InChIInChI=1S/C19H26N4O.HI/c1-19(2,3)24-17-10-5-4-8-15(17)14-23-18(20)22-13-11-16-9-6-7-12-21-16;/h4-10,12H,11,13-14H2,1-3H3,(H3,20,22,23);1H
InChIKeyUNKVQKKGGCLVIS-UHFFFAOYSA-N
MW454.36 g/mol
LogP3.52
Rot. Bonds6

About 2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide

2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111690437) has the molecular formula C19H27IN4O and a molecular weight of 454.36 g/mol. Its IUPAC name is 2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
PubChem CID111690437
Molecular FormulaC19H27IN4O
Molecular Weight454.36 g/mol
Exact Mass454.12
IUPAC Name2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESCC(C)(C)Oc1ccccc1C/N=C(\N)NCCc1ccccn1.I
InChIInChI=1S/C19H26N4O.HI/c1-19(2,3)24-17-10-5-4-8-15(17)14-23-18(20)22-13-11-16-9-6-7-12-21-16;/h4-10,12H,11,13-14H2,1-3H3,(H3,20,22,23);1H
InChIKeyUNKVQKKGGCLVIS-UHFFFAOYSA-N
XLogP3.52
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 53.52
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

2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111053084
2-[(2-methylphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111031430
2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111694673
2-[(2,5-dimethylfuran-3-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111580606
2-(4,4-dimethylpentyl)-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111637947
2-[(3-methyl-2-pyridinyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111802397
2-[2-(4-fluorophenyl)-2-methylpropyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111101364
2-[2-(4-chlorophenyl)-2-methylpropyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111073574
2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111044994
2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111052629
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111191566
2-[2-(4-fluorophenyl)-2-methylpropyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111101365

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111690437) is 2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide is CC(C)(C)Oc1ccccc1C/N=C(\N)NCCc1ccccn1.I.
What is the InChIKey of 2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The InChIKey is UNKVQKKGGCLVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O.HI/c1-19(2,3)24-17-10-5-4-8-15(17)14-23-18(20)22-13-11-16-9-6-7-12-21-16;/h4-10,12H,11,13-14H2,1-3H3,(H3,20,22,23);1H.
What are the key properties of 2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 454.36 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111690437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).