2-methyl-1-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

C19H26IN3O — CID 111862660

IUPAC2-methyl-1-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1C)Nc1ccc(OC(C)C)cc1.I
InChIInChI=1S/C19H25N3O.HI/c1-14(2)23-18-11-9-17(10-12-18)22-19(20-4)21-13-16-8-6-5-7-15(16)3;/h5-12,14H,13H2,1-4H3,(H2,20,21,22);1H
InChIKeyHTUQBYUXYYSNLS-UHFFFAOYSA-N
MW439.34 g/mol
LogP4.59
Rot. Bonds5

About 2-methyl-1-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

2-methyl-1-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (PubChem CID 111862660) has the molecular formula C19H26IN3O and a molecular weight of 439.34 g/mol. Its IUPAC name is 2-methyl-1-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
PubChem CID111862660
Molecular FormulaC19H26IN3O
Molecular Weight439.34 g/mol
Exact Mass439.11
IUPAC Name2-methyl-1-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1C)Nc1ccc(OC(C)C)cc1.I
InChIInChI=1S/C19H25N3O.HI/c1-14(2)23-18-11-9-17(10-12-18)22-19(20-4)21-13-16-8-6-5-7-15(16)3;/h5-12,14H,13H2,1-4H3,(H2,20,21,22);1H
InChIKeyHTUQBYUXYYSNLS-UHFFFAOYSA-N
XLogP4.59
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.34
LogP ≤ 54.59
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

1-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100590551
2-methyl-1-[(2-methylphenyl)methyl]-3-[(3-propan-2-yloxyphenyl)methyl]guanidine
CID 111360583
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111264771
1-benzyl-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 110954948
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360528
1-[2-(ethylsulfonylamino)ethyl]-2-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111862519
1-ethyl-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 66863219
2-methyl-1-[(2-methylphenyl)methyl]-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111359804
2-methyl-1-[(2-methylphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111225502
N-[2-(2-methylphenyl)ethyl]-4-propan-2-yloxyaniline
CID 54799793
2-methyl-1-(4-propan-2-yloxyphenyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111861770
2-[(2-methylphenyl)methyl]-1-[2-(4-methylpiperazin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111862583

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (CID 111862660) is 2-methyl-1-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is C/N=C(\NCc1ccccc1C)Nc1ccc(OC(C)C)cc1.I.
What is the InChIKey of 2-methyl-1-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The InChIKey is HTUQBYUXYYSNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O.HI/c1-14(2)23-18-11-9-17(10-12-18)22-19(20-4)21-13-16-8-6-5-7-15(16)3;/h5-12,14H,13H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
2-methyl-1-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide has a molecular weight of 439.34 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111862660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).