2-[2-[benzyl(methyl)amino]propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide

C21H29IN4O2 — CID 111810319

IUPAC2-[2-[benzyl(methyl)amino]propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
SMILESCC(C/N=C(\N)Nc1ccc2c(c1)OCCCO2)N(C)Cc1ccccc1.I
InChIInChI=1S/C21H28N4O2.HI/c1-16(25(2)15-17-7-4-3-5-8-17)14-23-21(22)24-18-9-10-19-20(13-18)27-12-6-11-26-19;/h3-5,7-10,13,16H,6,11-12,14-15H2,1-2H3,(H3,22,23,24);1H
InChIKeyRNPLPCOHRMBKAI-UHFFFAOYSA-N
MW496.39 g/mol
LogP3.71
Rot. Bonds6

About 2-[2-[benzyl(methyl)amino]propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide

2-[2-[benzyl(methyl)amino]propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide (PubChem CID 111810319) has the molecular formula C21H29IN4O2 and a molecular weight of 496.39 g/mol. Its IUPAC name is 2-[2-[benzyl(methyl)amino]propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-[benzyl(methyl)amino]propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
PubChem CID111810319
Molecular FormulaC21H29IN4O2
Molecular Weight496.39 g/mol
Exact Mass496.13
IUPAC Name2-[2-[benzyl(methyl)amino]propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
SMILESCC(C/N=C(\N)Nc1ccc2c(c1)OCCCO2)N(C)Cc1ccccc1.I
InChIInChI=1S/C21H28N4O2.HI/c1-16(25(2)15-17-7-4-3-5-8-17)14-23-21(22)24-18-9-10-19-20(13-18)27-12-6-11-26-19;/h3-5,7-10,13,16H,6,11-12,14-15H2,1-2H3,(H3,22,23,24);1H
InChIKeyRNPLPCOHRMBKAI-UHFFFAOYSA-N
XLogP3.71
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(dimethylamino)-3-phenylpropyl]guanidine
CID 111029292
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 119148332
2-[2-[benzyl(methyl)amino]propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111810325
2-(2,2-difluoroethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119151910
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-hydroxy-2-phenylpropyl)guanidine
CID 111799976
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111820651
2-[2-(diethylamino)-4-methylpentyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111042483
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(dimethylamino)-2-thiophen-2-ylethyl]guanidine
CID 111028222
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-phenylmethoxyethyl)guanidine;hydroiodide
CID 111600704
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111074706
2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111814350
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111801086

Frequently Asked Questions

What is the IUPAC name of 2-[2-[benzyl(methyl)amino]propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide?
The IUPAC name of 2-[2-[benzyl(methyl)amino]propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide (CID 111810319) is 2-[2-[benzyl(methyl)amino]propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-[benzyl(methyl)amino]propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-[benzyl(methyl)amino]propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide is CC(C/N=C(\N)Nc1ccc2c(c1)OCCCO2)N(C)Cc1ccccc1.I.
What is the InChIKey of 2-[2-[benzyl(methyl)amino]propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide?
The InChIKey is RNPLPCOHRMBKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2.HI/c1-16(25(2)15-17-7-4-3-5-8-17)14-23-21(22)24-18-9-10-19-20(13-18)27-12-6-11-26-19;/h3-5,7-10,13,16H,6,11-12,14-15H2,1-2H3,(H3,22,23,24);1H.
What are the key properties of 2-[2-[benzyl(methyl)amino]propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide?
2-[2-[benzyl(methyl)amino]propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide has a molecular weight of 496.39 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[benzyl(methyl)amino]propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide is sourced from PubChem (CID 111810319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).