2-[[2-(2-methylpropoxy)phenyl]methyl]-1-phenylguanidine;hydroiodide

C18H24IN3O — CID 110926580

IUPAC2-[[2-(2-methylpropoxy)phenyl]methyl]-1-phenylguanidine;hydroiodide
SMILESCC(C)COc1ccccc1C/N=C(\N)Nc1ccccc1.I
InChIInChI=1S/C18H23N3O.HI/c1-14(2)13-22-17-11-7-6-8-15(17)12-20-18(19)21-16-9-4-3-5-10-16;/h3-11,14H,12-13H2,1-2H3,(H3,19,20,21);1H
InChIKeyIKBQLBQOHDZHIO-UHFFFAOYSA-N
MW425.31 g/mol
LogP4.27
Rot. Bonds6

About 2-[[2-(2-methylpropoxy)phenyl]methyl]-1-phenylguanidine;hydroiodide

2-[[2-(2-methylpropoxy)phenyl]methyl]-1-phenylguanidine;hydroiodide (PubChem CID 110926580) has the molecular formula C18H24IN3O and a molecular weight of 425.31 g/mol. Its IUPAC name is 2-[[2-(2-methylpropoxy)phenyl]methyl]-1-phenylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(2-methylpropoxy)phenyl]methyl]-1-phenylguanidine;hydroiodide
PubChem CID110926580
Molecular FormulaC18H24IN3O
Molecular Weight425.31 g/mol
Exact Mass425.10
IUPAC Name2-[[2-(2-methylpropoxy)phenyl]methyl]-1-phenylguanidine;hydroiodide
SMILESCC(C)COc1ccccc1C/N=C(\N)Nc1ccccc1.I
InChIInChI=1S/C18H23N3O.HI/c1-14(2)13-22-17-11-7-6-8-15(17)12-20-18(19)21-16-9-4-3-5-10-16;/h3-11,14H,12-13H2,1-2H3,(H3,19,20,21);1H
InChIKeyIKBQLBQOHDZHIO-UHFFFAOYSA-N
XLogP4.27
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.31
LogP ≤ 54.27
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-ethoxyphenyl)methyl]-1-phenylguanidine
CID 110918169
2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
CID 110917976
2-[[4-(2-methylpropoxy)phenyl]methyl]-1-phenylguanidine;hydroiodide
CID 110924612
1-(4-methoxyphenyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
CID 111090233
1-(3-ethoxypropyl)-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
CID 111074541
2-[(2-ethoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111044251
1,3-diethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
CID 110926575
1-(2-methylpropyl)-2-[(2-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 111073096
2-[[2-(3-methylbutoxy)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide
CID 111090244
1-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111226184
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111084027
2-[(2-ethoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111044339

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methylpropoxy)phenyl]methyl]-1-phenylguanidine;hydroiodide?
The IUPAC name of 2-[[2-(2-methylpropoxy)phenyl]methyl]-1-phenylguanidine;hydroiodide (CID 110926580) is 2-[[2-(2-methylpropoxy)phenyl]methyl]-1-phenylguanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(2-methylpropoxy)phenyl]methyl]-1-phenylguanidine;hydroiodide?
The canonical SMILES for 2-[[2-(2-methylpropoxy)phenyl]methyl]-1-phenylguanidine;hydroiodide is CC(C)COc1ccccc1C/N=C(\N)Nc1ccccc1.I.
What is the InChIKey of 2-[[2-(2-methylpropoxy)phenyl]methyl]-1-phenylguanidine;hydroiodide?
The InChIKey is IKBQLBQOHDZHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O.HI/c1-14(2)13-22-17-11-7-6-8-15(17)12-20-18(19)21-16-9-4-3-5-10-16;/h3-11,14H,12-13H2,1-2H3,(H3,19,20,21);1H.
What are the key properties of 2-[[2-(2-methylpropoxy)phenyl]methyl]-1-phenylguanidine;hydroiodide?
2-[[2-(2-methylpropoxy)phenyl]methyl]-1-phenylguanidine;hydroiodide has a molecular weight of 425.31 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methylpropoxy)phenyl]methyl]-1-phenylguanidine;hydroiodide is sourced from PubChem (CID 110926580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).