1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide

C20H28IN3O — CID 111134986

IUPAC1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1)NCCc1cc(C)ccc1OC.I
InChIInChI=1S/C20H27N3O.HI/c1-16-9-10-19(24-3)18(15-16)12-14-23-20(21-2)22-13-11-17-7-5-4-6-8-17;/h4-10,15H,11-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyZZILRNWOMLBXKR-UHFFFAOYSA-N
MW453.37 g/mol
LogP3.57
Rot. Bonds7

About 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide

1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 111134986) has the molecular formula C20H28IN3O and a molecular weight of 453.37 g/mol. Its IUPAC name is 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
PubChem CID111134986
Molecular FormulaC20H28IN3O
Molecular Weight453.37 g/mol
Exact Mass453.13
IUPAC Name1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1)NCCc1cc(C)ccc1OC.I
InChIInChI=1S/C20H27N3O.HI/c1-16-9-10-19(24-3)18(15-16)12-14-23-20(21-2)22-13-11-17-7-5-4-6-8-17;/h4-10,15H,11-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyZZILRNWOMLBXKR-UHFFFAOYSA-N
XLogP3.57
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 53.57
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-(2-methoxyphenyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134970
methyl 4-[2-[[N-[2-(2-methoxy-5-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111389493
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360792
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368350
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970746
1-[2-(2-methoxyethoxy)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111388811
1-[2-(diethylamino)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111389438
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine
CID 111388678
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111778874
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111601652
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-propan-2-ylguanidine
CID 111125264
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111170415

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide (CID 111134986) is 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide is C/N=C(\NCCc1ccccc1)NCCc1cc(C)ccc1OC.I.
What is the InChIKey of 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide?
The InChIKey is ZZILRNWOMLBXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O.HI/c1-16-9-10-19(24-3)18(15-16)12-14-23-20(21-2)22-13-11-17-7-5-4-6-8-17;/h4-10,15H,11-14H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide?
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 453.37 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111134986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).