1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide

C20H21IN4O2 — CID 111039359

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1nccc2ccccc12)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H20N4O2.HI/c21-20(23-13-17-16-5-2-1-4-14(16)8-9-22-17)24-15-6-7-18-19(12-15)26-11-3-10-25-18;/h1-2,4-9,12H,3,10-11,13H2,(H3,21,23,24);1H
InChIKeyXOAODFGQJDJYKC-UHFFFAOYSA-N
MW476.32 g/mol
LogP3.94
Rot. Bonds3

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide (PubChem CID 111039359) has the molecular formula C20H21IN4O2 and a molecular weight of 476.32 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide
PubChem CID111039359
Molecular FormulaC20H21IN4O2
Molecular Weight476.32 g/mol
Exact Mass476.07
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1nccc2ccccc12)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H20N4O2.HI/c21-20(23-13-17-16-5-2-1-4-14(16)8-9-22-17)24-15-6-7-18-19(12-15)26-11-3-10-25-18;/h1-2,4-9,12H,3,10-11,13H2,(H3,21,23,24);1H
InChIKeyXOAODFGQJDJYKC-UHFFFAOYSA-N
XLogP3.94
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.32
LogP ≤ 53.94
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-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111802423
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111077348
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111024734
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2,6-dimethyl-4-pyridinyl)methyl]guanidine
CID 122101561
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 119118059
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 119120657
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111078128
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine
CID 122097458
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111031699
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(5,6-dimethyl-2-pyridinyl)methyl]guanidine
CID 122098649
1-(3-chloro-4-methoxyphenyl)-2-(isoquinolin-1-ylmethyl)guanidine
CID 111039356
2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111802668

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide (CID 111039359) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide is I.N/C(=N\Cc1nccc2ccccc12)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide?
The InChIKey is XOAODFGQJDJYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2.HI/c21-20(23-13-17-16-5-2-1-4-14(16)8-9-22-17)24-15-6-7-18-19(12-15)26-11-3-10-25-18;/h1-2,4-9,12H,3,10-11,13H2,(H3,21,23,24);1H.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide has a molecular weight of 476.32 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111039359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).