2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

C17H27IN4O3 — CID 111026780

IUPAC2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESI.N/C(=N\CC1COc2ccccc2O1)NCCCN1CCOCC1
InChIInChI=1S/C17H26N4O3.HI/c18-17(19-6-3-7-21-8-10-22-11-9-21)20-12-14-13-23-15-4-1-2-5-16(15)24-14;/h1-2,4-5,14H,3,6-13H2,(H3,18,19,20);1H
InChIKeyQKPFAMQPMKVPNG-UHFFFAOYSA-N
MW462.33 g/mol
LogP1.07
Rot. Bonds6

About 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111026780) has the molecular formula C17H27IN4O3 and a molecular weight of 462.33 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111026780
Molecular FormulaC17H27IN4O3
Molecular Weight462.33 g/mol
Exact Mass462.11
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESI.N/C(=N\CC1COc2ccccc2O1)NCCCN1CCOCC1
InChIInChI=1S/C17H26N4O3.HI/c18-17(19-6-3-7-21-8-10-22-11-9-21)20-12-14-13-23-15-4-1-2-5-16(15)24-14;/h1-2,4-5,14H,3,6-13H2,(H3,18,19,20);1H
InChIKeyQKPFAMQPMKVPNG-UHFFFAOYSA-N
XLogP1.07
TPSA81.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.33
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-(3-morpholin-4-ylpropyl)-2-[(2-phenylcyclopropyl)methyl]guanidine
CID 111558587
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-morpholin-4-ylpropyl)guanidine
CID 111073429
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111270836
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-(3-morpholin-4-ylpropyl)triazole-4-carboxamide
CID 45214018
1-[4-(N-methylanilino)butyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111078602
2-[(1-methylpyrrolidin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111065342
2-[2-(N-methylanilino)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111056428
2-[(1-benzylpiperidin-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111078017
(3R)-N-[3-(azepan-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41368308
2-(3-hydroxy-2-phenylpropyl)-1-(3-morpholin-4-ylpropyl)guanidine
CID 111799936
2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111077966
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111271024

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111026780) is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is I.N/C(=N\CC1COc2ccccc2O1)NCCCN1CCOCC1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is QKPFAMQPMKVPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3.HI/c18-17(19-6-3-7-21-8-10-22-11-9-21)20-12-14-13-23-15-4-1-2-5-16(15)24-14;/h1-2,4-5,14H,3,6-13H2,(H3,18,19,20);1H.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 462.33 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111026780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).