2-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

C22H32IN3O3 — CID 111026069

IUPAC2-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCCOc1ccc(CC/N=C(\N)Nc2ccc(OC(C)C)cc2)cc1OCC.I
InChIInChI=1S/C22H31N3O3.HI/c1-5-26-20-12-7-17(15-21(20)27-6-2)13-14-24-22(23)25-18-8-10-19(11-9-18)28-16(3)4;/h7-12,15-16H,5-6,13-14H2,1-4H3,(H3,23,24,25);1H
InChIKeyUPRATGSIFNRGBH-UHFFFAOYSA-N
MW513.42 g/mol
LogP4.86
Rot. Bonds10

About 2-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

2-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (PubChem CID 111026069) has the molecular formula C22H32IN3O3 and a molecular weight of 513.42 g/mol. Its IUPAC name is 2-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
PubChem CID111026069
Molecular FormulaC22H32IN3O3
Molecular Weight513.42 g/mol
Exact Mass513.15
IUPAC Name2-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCCOc1ccc(CC/N=C(\N)Nc2ccc(OC(C)C)cc2)cc1OCC.I
InChIInChI=1S/C22H31N3O3.HI/c1-5-26-20-12-7-17(15-21(20)27-6-2)13-14-24-22(23)25-18-8-10-19(11-9-18)28-16(3)4;/h7-12,15-16H,5-6,13-14H2,1-4H3,(H3,23,24,25);1H
InChIKeyUPRATGSIFNRGBH-UHFFFAOYSA-N
XLogP4.86
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.42
LogP ≤ 54.86
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'}

Analyze 2-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)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-(4-propan-2-yloxyphenyl)-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 111049798
2-[2-(4-methoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111024107
2-[2-(3-methoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111046969
2-[2-(3,4-diethoxyphenyl)ethyl]-1-propan-2-ylguanidine
CID 111026044
1-phenyl-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 110924654
2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethylguanidine
CID 111026082
2-(3-ethoxy-4-methylpentyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111823080
1-(2,5-diethoxyphenyl)-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111045391
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-(4-methylphenyl)guanidine
CID 111812347
2-[(3-ethoxyphenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111049475
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111811276
2-[2-(4-methylsulfonylphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111815160

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (CID 111026069) is 2-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is CCOc1ccc(CC/N=C(\N)Nc2ccc(OC(C)C)cc2)cc1OCC.I.
What is the InChIKey of 2-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The InChIKey is UPRATGSIFNRGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3.HI/c1-5-26-20-12-7-17(15-21(20)27-6-2)13-14-24-22(23)25-18-8-10-19(11-9-18)28-16(3)4;/h7-12,15-16H,5-6,13-14H2,1-4H3,(H3,23,24,25);1H.
What are the key properties of 2-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
2-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide has a molecular weight of 513.42 g/mol, XLogP of 4.86, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111026069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).