2-methyl-1-(1-phenylethyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide

C21H30IN3O3 — CID 111545776

IUPAC2-methyl-1-(1-phenylethyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1c(OC)cc(OC)cc1OC)NC(C)c1ccccc1.I
InChIInChI=1S/C21H29N3O3.HI/c1-15(16-9-7-6-8-10-16)24-21(22-2)23-12-11-18-19(26-4)13-17(25-3)14-20(18)27-5;/h6-10,13-15H,11-12H2,1-5H3,(H2,22,23,24);1H
InChIKeyYQOZHAQJVNFGBA-UHFFFAOYSA-N
MW499.39 g/mol
LogP3.80
Rot. Bonds8

About 2-methyl-1-(1-phenylethyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide

2-methyl-1-(1-phenylethyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111545776) has the molecular formula C21H30IN3O3 and a molecular weight of 499.39 g/mol. Its IUPAC name is 2-methyl-1-(1-phenylethyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(1-phenylethyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111545776
Molecular FormulaC21H30IN3O3
Molecular Weight499.39 g/mol
Exact Mass499.13
IUPAC Name2-methyl-1-(1-phenylethyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1c(OC)cc(OC)cc1OC)NC(C)c1ccccc1.I
InChIInChI=1S/C21H29N3O3.HI/c1-15(16-9-7-6-8-10-16)24-21(22-2)23-12-11-18-19(26-4)13-17(25-3)14-20(18)27-5;/h6-10,13-15H,11-12H2,1-5H3,(H2,22,23,24);1H
InChIKeyYQOZHAQJVNFGBA-UHFFFAOYSA-N
XLogP3.80
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.39
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methyl-1-(2-methylpropyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine
CID 111835555
1-[3-(4-methoxyphenyl)propyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110950188
1-ethyl-3-(1-phenylethyl)-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 110949940
1-(2-methoxyethyl)-2-methyl-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111544660
2-methyl-1-(1-phenylethyl)-3-propylguanidine
CID 110949022
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111836520
2-methyl-1-(2-phenoxyethyl)-3-(1-phenylethyl)guanidine
CID 75532598
1-(2-methoxy-2-phenylethyl)-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110947841
1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948881
2-amino-2-phenyl-N-[2-(2,4,6-trimethoxyphenyl)ethyl]acetamide;hydrochloride
CID 119320830
2-methyl-1-propan-2-yl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111124976
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110949000

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-phenylethyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(1-phenylethyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide (CID 111545776) is 2-methyl-1-(1-phenylethyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(1-phenylethyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(1-phenylethyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide is C/N=C(/NCCc1c(OC)cc(OC)cc1OC)NC(C)c1ccccc1.I.
What is the InChIKey of 2-methyl-1-(1-phenylethyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is YQOZHAQJVNFGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3.HI/c1-15(16-9-7-6-8-10-16)24-21(22-2)23-12-11-18-19(26-4)13-17(25-3)14-20(18)27-5;/h6-10,13-15H,11-12H2,1-5H3,(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-(1-phenylethyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
2-methyl-1-(1-phenylethyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 499.39 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-phenylethyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111545776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).