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

C19H25IN4O3 — CID 111083402

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCCOc1ncccc1C/N=C(\N)Nc1ccc2c(c1)OCCCO2.I
InChIInChI=1S/C19H24N4O3.HI/c1-2-9-26-18-14(5-3-8-21-18)13-22-19(20)23-15-6-7-16-17(12-15)25-11-4-10-24-16;/h3,5-8,12H,2,4,9-11,13H2,1H3,(H3,20,22,23);1H
InChIKeyJJAJZSVHXNLVNN-UHFFFAOYSA-N
MW484.34 g/mol
LogP3.58
Rot. Bonds6

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111083402) has the molecular formula C19H25IN4O3 and a molecular weight of 484.34 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111083402
Molecular FormulaC19H25IN4O3
Molecular Weight484.34 g/mol
Exact Mass484.10
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCCOc1ncccc1C/N=C(\N)Nc1ccc2c(c1)OCCCO2.I
InChIInChI=1S/C19H24N4O3.HI/c1-2-9-26-18-14(5-3-8-21-18)13-22-19(20)23-15-6-7-16-17(12-15)25-11-4-10-24-16;/h3,5-8,12H,2,4,9-11,13H2,1H3,(H3,20,22,23);1H
InChIKeyJJAJZSVHXNLVNN-UHFFFAOYSA-N
XLogP3.58
TPSA90.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.34
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111050422
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111802423
2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111053102
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-(methoxymethyl)phenyl]methyl]guanidine
CID 111053977
2-[(2-butoxy-3-pyridinyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111083416
2-[(2-butoxy-3-pyridinyl)methyl]-1-(3-ethylphenyl)guanidine
CID 111083455
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111022579
2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111802668
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-ethoxy-3-pyridinyl)methyl]guanidine
CID 111050752
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-ethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111100175
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide
CID 111039359

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111083402) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide is CCCOc1ncccc1C/N=C(\N)Nc1ccc2c(c1)OCCCO2.I.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is JJAJZSVHXNLVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3.HI/c1-2-9-26-18-14(5-3-8-21-18)13-22-19(20)23-15-6-7-16-17(12-15)25-11-4-10-24-16;/h3,5-8,12H,2,4,9-11,13H2,1H3,(H3,20,22,23);1H.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 484.34 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111083402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).