2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-pyridin-2-ylguanidine;hydroiodide

C16H19IN4O2 — CID 119120696

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-pyridin-2-ylguanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccc2c(c1)OCCCO2)Nc1ccccn1
InChIInChI=1S/C16H18N4O2.HI/c17-16(20-15-4-1-2-7-18-15)19-11-12-5-6-13-14(10-12)22-9-3-8-21-13;/h1-2,4-7,10H,3,8-9,11H2,(H3,17,18,19,20);1H
InChIKeyFNRQMSHXURXPMB-UHFFFAOYSA-N
MW426.26 g/mol
LogP2.79
Rot. Bonds3

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-pyridin-2-ylguanidine;hydroiodide

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-pyridin-2-ylguanidine;hydroiodide (PubChem CID 119120696) has the molecular formula C16H19IN4O2 and a molecular weight of 426.26 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-pyridin-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-pyridin-2-ylguanidine;hydroiodide
PubChem CID119120696
Molecular FormulaC16H19IN4O2
Molecular Weight426.26 g/mol
Exact Mass426.06
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-pyridin-2-ylguanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccc2c(c1)OCCCO2)Nc1ccccn1
InChIInChI=1S/C16H18N4O2.HI/c17-16(20-15-4-1-2-7-18-15)19-11-12-5-6-13-14(10-12)22-9-3-8-21-13;/h1-2,4-7,10H,3,8-9,11H2,(H3,17,18,19,20);1H
InChIKeyFNRQMSHXURXPMB-UHFFFAOYSA-N
XLogP2.79
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.26
LogP ≤ 52.79
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

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111086592
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111086632
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(2-methylpropyl)guanidine;hydroiodide
CID 111086610
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-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111802423
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-fluorophenyl)methyl]guanidine
CID 111044164
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,3-dihydro-1H-inden-5-ylmethyl)guanidine
CID 111071256
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide
CID 111039359
N-[3-[[[amino-(pyridin-2-ylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 119118321
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4,6-dimethylpyrimidin-2-yl)guanidine
CID 66508239
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylphenyl)methyl]guanidine
CID 111026006

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-pyridin-2-ylguanidine;hydroiodide?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-pyridin-2-ylguanidine;hydroiodide (CID 119120696) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-pyridin-2-ylguanidine;hydroiodide.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-pyridin-2-ylguanidine;hydroiodide?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-pyridin-2-ylguanidine;hydroiodide is I.N/C(=N\Cc1ccc2c(c1)OCCCO2)Nc1ccccn1.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-pyridin-2-ylguanidine;hydroiodide?
The InChIKey is FNRQMSHXURXPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2.HI/c17-16(20-15-4-1-2-7-18-15)19-11-12-5-6-13-14(10-12)22-9-3-8-21-13;/h1-2,4-7,10H,3,8-9,11H2,(H3,17,18,19,20);1H.
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-pyridin-2-ylguanidine;hydroiodide?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-pyridin-2-ylguanidine;hydroiodide has a molecular weight of 426.26 g/mol, XLogP of 2.79, 3 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-1,5-benzodioxepin-7-ylmethyl)-1-pyridin-2-ylguanidine;hydroiodide is sourced from PubChem (CID 119120696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).