1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide

C24H34IN3O3 — CID 111645979

IUPAC1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1Oc1ccccc1)NCCCOCC1CCOC1.I
InChIInChI=1S/C24H33N3O3.HI/c1-2-25-24(26-14-8-15-28-18-20-13-16-29-19-20)27-17-21-9-6-7-12-23(21)30-22-10-4-3-5-11-22;/h3-7,9-12,20H,2,8,13-19H2,1H3,(H2,25,26,27);1H
InChIKeyIMKOIFZNZTXVPL-UHFFFAOYSA-N
MW539.46 g/mol
LogP4.60
Rot. Bonds11

About 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111645979) has the molecular formula C24H34IN3O3 and a molecular weight of 539.46 g/mol. Its IUPAC name is 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111645979
Molecular FormulaC24H34IN3O3
Molecular Weight539.46 g/mol
Exact Mass539.16
IUPAC Name1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1Oc1ccccc1)NCCCOCC1CCOC1.I
InChIInChI=1S/C24H33N3O3.HI/c1-2-25-24(26-14-8-15-28-18-20-13-16-29-19-20)27-17-21-9-6-7-12-23(21)30-22-10-4-3-5-11-22;/h3-7,9-12,20H,2,8,13-19H2,1H3,(H2,25,26,27);1H
InChIKeyIMKOIFZNZTXVPL-UHFFFAOYSA-N
XLogP4.60
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.46
LogP ≤ 54.60
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-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[(2-phenoxyphenyl)methyl]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-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645449
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647302
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645450
2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111987567
1-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643385
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643897
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111648106
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647418
1,3-diethyl-2-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 110926160
2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645528
1-ethyl-2-[3-(N-ethylanilino)propyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111646773
1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111642119

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide (CID 111645979) is 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1Oc1ccccc1)NCCCOCC1CCOC1.I.
What is the InChIKey of 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is IMKOIFZNZTXVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3.HI/c1-2-25-24(26-14-8-15-28-18-20-13-16-29-19-20)27-17-21-9-6-7-12-23(21)30-22-10-4-3-5-11-22;/h3-7,9-12,20H,2,8,13-19H2,1H3,(H2,25,26,27);1H.
What are the key properties of 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 539.46 g/mol, XLogP of 4.60, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111645979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).