1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide

C20H34IN3O3 — CID 111574498

IUPAC1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCOc1cc(CCCN/C(=N/C)NCCC2CCCO2)ccc1OC.I
InChIInChI=1S/C20H33N3O3.HI/c1-4-25-19-15-16(9-10-18(19)24-3)7-5-12-22-20(21-2)23-13-11-17-8-6-14-26-17;/h9-10,15,17H,4-8,11-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyBJKGRHKZHHRAAF-UHFFFAOYSA-N
MW491.41 g/mol
LogP3.38
Rot. Bonds10

About 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide

1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111574498) has the molecular formula C20H34IN3O3 and a molecular weight of 491.41 g/mol. Its IUPAC name is 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
PubChem CID111574498
Molecular FormulaC20H34IN3O3
Molecular Weight491.41 g/mol
Exact Mass491.16
IUPAC Name1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCOc1cc(CCCN/C(=N/C)NCCC2CCCO2)ccc1OC.I
InChIInChI=1S/C20H33N3O3.HI/c1-4-25-19-15-16(9-10-18(19)24-3)7-5-12-22-20(21-2)23-13-11-17-8-6-14-26-17;/h9-10,15,17H,4-8,11-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyBJKGRHKZHHRAAF-UHFFFAOYSA-N
XLogP3.38
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.41
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]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-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111588634
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111574672
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
CID 111574924
1-benzyl-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111574352
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111588432
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111574324
N-cyclohexyl-2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111574679
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111574911
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407518
1-butyl-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111151971
1-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111225282
1-cyclohexyl-3-[3-(3,4-dimethoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 110957507

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide (CID 111574498) is 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide is CCOc1cc(CCCN/C(=N/C)NCCC2CCCO2)ccc1OC.I.
What is the InChIKey of 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is BJKGRHKZHHRAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3.HI/c1-4-25-19-15-16(9-10-18(19)24-3)7-5-12-22-20(21-2)23-13-11-17-8-6-14-26-17;/h9-10,15,17H,4-8,11-14H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 491.41 g/mol, XLogP of 3.38, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111574498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).