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

C15H20IN5O2 — CID 119119806

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
SMILESI.N/C(=N\CCn1cccn1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H19N5O2.HI/c16-15(17-6-8-20-7-1-5-18-20)19-12-3-4-13-14(11-12)22-10-2-9-21-13;/h1,3-5,7,11H,2,6,8-10H2,(H3,16,17,19);1H
InChIKeyQTKFQTUKRXYUKM-UHFFFAOYSA-N
MW429.26 g/mol
LogP2.09
Rot. Bonds4

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide (PubChem CID 119119806) has the molecular formula C15H20IN5O2 and a molecular weight of 429.26 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
PubChem CID119119806
Molecular FormulaC15H20IN5O2
Molecular Weight429.26 g/mol
Exact Mass429.07
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
SMILESI.N/C(=N\CCn1cccn1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H19N5O2.HI/c16-15(17-6-8-20-7-1-5-18-20)19-12-3-4-13-14(11-12)22-10-2-9-21-13;/h1,3-5,7,11H,2,6,8-10H2,(H3,16,17,19);1H
InChIKeyQTKFQTUKRXYUKM-UHFFFAOYSA-N
XLogP2.09
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.26
LogP ≤ 52.09
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-pyrazol-1-ylethyl)guanidine
CID 119119807
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111039690
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-piperidin-1-ylethyl)guanidine
CID 119117746
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]guanidine;hydroiodide
CID 119119811
1-(3,4-dimethylphenyl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111074814
2-[2-(benzimidazol-1-yl)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119118210
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111024734
1-phenyl-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 110912588
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111022579
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(3,6-dihydro-2H-pyridin-1-yl)ethyl]guanidine;hydroiodide
CID 120662923
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
CID 119118816
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylpyrrol-2-yl)methyl]guanidine;hydroiodide
CID 119146691

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide (CID 119119806) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide is I.N/C(=N\CCn1cccn1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
The InChIKey is QTKFQTUKRXYUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2.HI/c16-15(17-6-8-20-7-1-5-18-20)19-12-3-4-13-14(11-12)22-10-2-9-21-13;/h1,3-5,7,11H,2,6,8-10H2,(H3,16,17,19);1H.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide has a molecular weight of 429.26 g/mol, XLogP of 2.09, 4 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-pyrazol-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 119119806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).