1-(3-ethoxypropyl)-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide

C20H28IN3O2 — CID 111054268

IUPAC1-(3-ethoxypropyl)-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(N)=N/Cc1ccc(COc2ccccc2)cc1.I
InChIInChI=1S/C20H27N3O2.HI/c1-2-24-14-6-13-22-20(21)23-15-17-9-11-18(12-10-17)16-25-19-7-4-3-5-8-19;/h3-5,7-12H,2,6,13-16H2,1H3,(H3,21,22,23);1H
InChIKeyFSWWFJYPGCHCSY-UHFFFAOYSA-N
MW469.37 g/mol
LogP3.71
Rot. Bonds10

About 1-(3-ethoxypropyl)-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide

1-(3-ethoxypropyl)-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111054268) has the molecular formula C20H28IN3O2 and a molecular weight of 469.37 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111054268
Molecular FormulaC20H28IN3O2
Molecular Weight469.37 g/mol
Exact Mass469.12
IUPAC Name1-(3-ethoxypropyl)-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCOCCCN/C(N)=N/Cc1ccc(COc2ccccc2)cc1.I
InChIInChI=1S/C20H27N3O2.HI/c1-2-24-14-6-13-22-20(21)23-15-17-9-11-18(12-10-17)16-25-19-7-4-3-5-8-19;/h3-5,7-12H,2,6,13-16H2,1H3,(H3,21,22,23);1H
InChIKeyFSWWFJYPGCHCSY-UHFFFAOYSA-N
XLogP3.71
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.37
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

2-[[4-(phenoxymethyl)phenyl]methyl]-1-propylguanidine
CID 111054261
1-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111025700
1-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine
CID 111025701
1-(3-ethoxypropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111038999
2-[(4-cyclohexyloxyphenyl)methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111094675
1-(3-ethoxypropyl)-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111053394
2-[[4-(phenoxymethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111054276
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine
CID 111404953
1-(3-phenoxypropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597912
2-[(3-bromophenyl)methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 75364738
1-(3-ethoxypropyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036373
2-[(4-cyclohexyloxyphenyl)methyl]-1-(3-ethoxypropyl)guanidine
CID 111094676

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxypropyl)-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111054268) is 1-(3-ethoxypropyl)-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxypropyl)-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide is CCOCCCN/C(N)=N/Cc1ccc(COc2ccccc2)cc1.I.
What is the InChIKey of 1-(3-ethoxypropyl)-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is FSWWFJYPGCHCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2.HI/c1-2-24-14-6-13-22-20(21)23-15-17-9-11-18(12-10-17)16-25-19-7-4-3-5-8-19;/h3-5,7-12H,2,6,13-16H2,1H3,(H3,21,22,23);1H.
What are the key properties of 1-(3-ethoxypropyl)-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide?
1-(3-ethoxypropyl)-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 469.37 g/mol, XLogP of 3.71, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111054268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).