2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide

C19H32IN3O3 — CID 111840180

IUPAC2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCOc2ccccc21)NCCCOCCOC.I
InChIInChI=1S/C19H31N3O3.HI/c1-3-20-19(21-10-6-11-24-14-13-23-2)22-15-16-9-12-25-18-8-5-4-7-17(16)18;/h4-5,7-8,16H,3,6,9-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyHPHAGEQULNRCSW-UHFFFAOYSA-N
MW477.39 g/mol
LogP2.78
Rot. Bonds10

About 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide

2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide (PubChem CID 111840180) has the molecular formula C19H32IN3O3 and a molecular weight of 477.39 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
PubChem CID111840180
Molecular FormulaC19H32IN3O3
Molecular Weight477.39 g/mol
Exact Mass477.15
IUPAC Name2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCOc2ccccc21)NCCCOCCOC.I
InChIInChI=1S/C19H31N3O3.HI/c1-3-20-19(21-10-6-11-24-14-13-23-2)22-15-16-9-12-25-18-8-5-4-7-17(16)18;/h4-5,7-8,16H,3,6,9-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyHPHAGEQULNRCSW-UHFFFAOYSA-N
XLogP2.78
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 52.78
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'}

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Related Compounds

2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111836729
1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111636394
2-(cyclopropylmethyl)-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405529
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111223188
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(4-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 111405548
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111225000
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111405448
2-(2,2-diphenylethyl)-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111356952
2-benzyl-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 110953833
1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-ethylguanidine
CID 119156015
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111316098
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111619611

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide (CID 111840180) is 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CC1CCOc2ccccc21)NCCCOCCOC.I.
What is the InChIKey of 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
The InChIKey is HPHAGEQULNRCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3.HI/c1-3-20-19(21-10-6-11-24-14-13-23-2)22-15-16-9-12-25-18-8-5-4-7-17(16)18;/h4-5,7-8,16H,3,6,9-15H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide has a molecular weight of 477.39 g/mol, XLogP of 2.78, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111840180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).