2-[(3-ethoxyphenyl)methyl]-1-propylguanidine;hydroiodide

C13H22IN3O — CID 110912184

IUPAC2-[(3-ethoxyphenyl)methyl]-1-propylguanidine;hydroiodide
SMILESCCCN/C(N)=N/Cc1cccc(OCC)c1.I
InChIInChI=1S/C13H21N3O.HI/c1-3-8-15-13(14)16-10-11-6-5-7-12(9-11)17-4-2;/h5-7,9H,3-4,8,10H2,1-2H3,(H3,14,15,16);1H
InChIKeyACUWFKPDWFGFNR-UHFFFAOYSA-N
MW363.24 g/mol
LogP2.52
Rot. Bonds6

About 2-[(3-ethoxyphenyl)methyl]-1-propylguanidine;hydroiodide

2-[(3-ethoxyphenyl)methyl]-1-propylguanidine;hydroiodide (PubChem CID 110912184) has the molecular formula C13H22IN3O and a molecular weight of 363.24 g/mol. Its IUPAC name is 2-[(3-ethoxyphenyl)methyl]-1-propylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-ethoxyphenyl)methyl]-1-propylguanidine;hydroiodide
PubChem CID110912184
Molecular FormulaC13H22IN3O
Molecular Weight363.24 g/mol
Exact Mass363.08
IUPAC Name2-[(3-ethoxyphenyl)methyl]-1-propylguanidine;hydroiodide
SMILESCCCN/C(N)=N/Cc1cccc(OCC)c1.I
InChIInChI=1S/C13H21N3O.HI/c1-3-8-15-13(14)16-10-11-6-5-7-12(9-11)17-4-2;/h5-7,9H,3-4,8,10H2,1-2H3,(H3,14,15,16);1H
InChIKeyACUWFKPDWFGFNR-UHFFFAOYSA-N
XLogP2.52
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 52.52
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 2-[(3-ethoxyphenyl)methyl]-1-propylguanidine;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-(2-methylpropoxy)phenyl]methyl]-1-propylguanidine;hydroiodide
CID 111082142
1-propyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 75534634
2-[(3-ethoxyphenyl)methyl]-1-(3-methylbutyl)guanidine
CID 111049424
1-butyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111061368
1-tert-butyl-2-[(3-ethoxyphenyl)methyl]guanidine
CID 62362866
2-[(3-ethoxyphenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111049449
1-butyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine
CID 111061369
2-[3-[[[amino(butylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111801822
1-hexyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111061382
2-[(3-ethoxyphenyl)methyl]-1,3-diethylguanidine
CID 110925664
2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-1-propylguanidine
CID 111051132
2-[[3-(dimethylamino)phenyl]methyl]-1-propylguanidine
CID 111045594

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxyphenyl)methyl]-1-propylguanidine;hydroiodide?
The IUPAC name of 2-[(3-ethoxyphenyl)methyl]-1-propylguanidine;hydroiodide (CID 110912184) is 2-[(3-ethoxyphenyl)methyl]-1-propylguanidine;hydroiodide.
What is the SMILES notation for 2-[(3-ethoxyphenyl)methyl]-1-propylguanidine;hydroiodide?
The canonical SMILES for 2-[(3-ethoxyphenyl)methyl]-1-propylguanidine;hydroiodide is CCCN/C(N)=N/Cc1cccc(OCC)c1.I.
What is the InChIKey of 2-[(3-ethoxyphenyl)methyl]-1-propylguanidine;hydroiodide?
The InChIKey is ACUWFKPDWFGFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O.HI/c1-3-8-15-13(14)16-10-11-6-5-7-12(9-11)17-4-2;/h5-7,9H,3-4,8,10H2,1-2H3,(H3,14,15,16);1H.
What are the key properties of 2-[(3-ethoxyphenyl)methyl]-1-propylguanidine;hydroiodide?
2-[(3-ethoxyphenyl)methyl]-1-propylguanidine;hydroiodide has a molecular weight of 363.24 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxyphenyl)methyl]-1-propylguanidine;hydroiodide is sourced from PubChem (CID 110912184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).