2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide

C20H28IN3O4 — CID 111820591

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCC(C)Oc2ccccc2OC)cc1OC.I
InChIInChI=1S/C20H27N3O4.HI/c1-14(27-18-8-6-5-7-16(18)24-2)12-22-20(21)23-13-15-9-10-17(25-3)19(11-15)26-4;/h5-11,14H,12-13H2,1-4H3,(H3,21,22,23);1H
InChIKeyLHIQAHZVSVRXHV-UHFFFAOYSA-N
MW501.37 g/mol
LogP3.20
Rot. Bonds9

About 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide

2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide (PubChem CID 111820591) has the molecular formula C20H28IN3O4 and a molecular weight of 501.37 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
PubChem CID111820591
Molecular FormulaC20H28IN3O4
Molecular Weight501.37 g/mol
Exact Mass501.11
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCC(C)Oc2ccccc2OC)cc1OC.I
InChIInChI=1S/C20H27N3O4.HI/c1-14(27-18-8-6-5-7-16(18)24-2)12-22-20(21)23-13-15-9-10-17(25-3)19(11-15)26-4;/h5-11,14H,12-13H2,1-4H3,(H3,21,22,23);1H
InChIKeyLHIQAHZVSVRXHV-UHFFFAOYSA-N
XLogP3.20
TPSA87.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.37
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenoxy)propyl]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

2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111028931
1-[2-(2-methoxyphenoxy)propyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111820551
1-[2-(2-methoxyphenoxy)propyl]-2-(2-methylpropyl)guanidine
CID 111820552
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111045383
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-phenylbutyl)guanidine
CID 111032440
2-[(3-methoxy-4-propoxyphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111049649
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-thiophen-2-ylpropyl)guanidine
CID 111816912
2-[(4-methoxy-3-methylphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111095709
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111061780
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 111054390
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine
CID 111058164
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-3-ethylpentyl]guanidine;hydroiodide
CID 111042917

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide (CID 111820591) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide is COc1ccc(C/N=C(\N)NCC(C)Oc2ccccc2OC)cc1OC.I.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide?
The InChIKey is LHIQAHZVSVRXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4.HI/c1-14(27-18-8-6-5-7-16(18)24-2)12-22-20(21)23-13-15-9-10-17(25-3)19(11-15)26-4;/h5-11,14H,12-13H2,1-4H3,(H3,21,22,23);1H.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide?
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide has a molecular weight of 501.37 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111820591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).