1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide

C21H28IN3O — CID 111558538

IUPAC1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccccc1OC)NCC1CC1c1ccccc1.I
InChIInChI=1S/C21H27N3O.HI/c1-22-21(23-13-12-17-10-6-7-11-20(17)25-2)24-15-18-14-19(18)16-8-4-3-5-9-16;/h3-11,18-19H,12-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyRHCQTAXTKMOWMS-UHFFFAOYSA-N
MW465.38 g/mol
LogP3.82
Rot. Bonds7

About 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide

1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide (PubChem CID 111558538) has the molecular formula C21H28IN3O and a molecular weight of 465.38 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide
PubChem CID111558538
Molecular FormulaC21H28IN3O
Molecular Weight465.38 g/mol
Exact Mass465.13
IUPAC Name1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccccc1OC)NCC1CC1c1ccccc1.I
InChIInChI=1S/C21H27N3O.HI/c1-22-21(23-13-12-17-10-6-7-11-20(17)25-2)24-15-18-14-19(18)16-8-4-3-5-9-16;/h3-11,18-19H,12-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyRHCQTAXTKMOWMS-UHFFFAOYSA-N
XLogP3.82
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 53.82
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'}

Analyze 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111558512
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134970
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111558522
2-methyl-1-[(2-methylphenyl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111558570
1-(2-methoxyethyl)-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 110941548
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111340829
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111620385
1-[2-(2-fluorophenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111340223
1-[2-(4-fluorophenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111230762
1-(2-methoxy-2-methylpropyl)-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111607453
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620386
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978581

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide (CID 111558538) is 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide is C/N=C(/NCCc1ccccc1OC)NCC1CC1c1ccccc1.I.
What is the InChIKey of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide?
The InChIKey is RHCQTAXTKMOWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O.HI/c1-22-21(23-13-12-17-10-6-7-11-20(17)25-2)24-15-18-14-19(18)16-8-4-3-5-9-16;/h3-11,18-19H,12-15H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide?
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide has a molecular weight of 465.38 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenylcyclopropyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111558538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).