1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide

C19H32IN3O3 — CID 111667681

IUPAC1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC)NCCCOC1CCOCC1.I
InChIInChI=1S/C19H31N3O3.HI/c1-3-20-19(22-15-16-7-4-5-8-18(16)23-2)21-11-6-12-25-17-9-13-24-14-10-17;/h4-5,7-8,17H,3,6,9-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyBDYVDJTWNPQUSB-UHFFFAOYSA-N
MW477.39 g/mol
LogP2.95
Rot. Bonds9

About 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide

1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide (PubChem CID 111667681) has the molecular formula C19H32IN3O3 and a molecular weight of 477.39 g/mol. Its IUPAC name is 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
PubChem CID111667681
Molecular FormulaC19H32IN3O3
Molecular Weight477.39 g/mol
Exact Mass477.15
IUPAC Name1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC)NCCCOC1CCOCC1.I
InChIInChI=1S/C19H31N3O3.HI/c1-3-20-19(22-15-16-7-4-5-8-18(16)23-2)21-11-6-12-25-17-9-13-24-14-10-17;/h4-5,7-8,17H,3,6,9-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyBDYVDJTWNPQUSB-UHFFFAOYSA-N
XLogP2.95
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 52.95
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-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(oxan-4-yloxy)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

1-ethyl-3-[3-(oxan-4-yloxy)propyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111667774
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
CID 111398389
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
CID 111667677
1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
CID 111667723
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111216133
1-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643385
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216932
methyl 6-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111218132
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111368355
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111397900
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643897
1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111645979

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide (CID 111667681) is 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OC)NCCCOC1CCOCC1.I.
What is the InChIKey of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide?
The InChIKey is BDYVDJTWNPQUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3.HI/c1-3-20-19(22-15-16-7-4-5-8-18(16)23-2)21-11-6-12-25-17-9-13-24-14-10-17;/h4-5,7-8,17H,3,6,9-15H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide?
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide has a molecular weight of 477.39 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111667681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).