2-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide

C21H24IN3O2 — CID 119259723

IUPAC2-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
SMILESI.N/C(=N\CC1C2Cc3ccccc3C12)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H23N3O2.HI/c22-21(24-14-6-7-18-19(11-14)26-9-3-8-25-18)23-12-17-16-10-13-4-1-2-5-15(13)20(16)17;/h1-2,4-7,11,16-17,20H,3,8-10,12H2,(H3,22,23,24);1H
InChIKeyZTDRYCXYPKUCQD-UHFFFAOYSA-N
MW477.35 g/mol
LogP3.78
Rot. Bonds3

About 2-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide

2-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide (PubChem CID 119259723) has the molecular formula C21H24IN3O2 and a molecular weight of 477.35 g/mol. Its IUPAC name is 2-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
PubChem CID119259723
Molecular FormulaC21H24IN3O2
Molecular Weight477.35 g/mol
Exact Mass477.09
IUPAC Name2-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
SMILESI.N/C(=N\CC1C2Cc3ccccc3C12)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H23N3O2.HI/c22-21(24-14-6-7-18-19(11-14)26-9-3-8-25-18)23-12-17-16-10-13-4-1-2-5-15(13)20(16)17;/h1-2,4-7,11,16-17,20H,3,8-10,12H2,(H3,22,23,24);1H
InChIKeyZTDRYCXYPKUCQD-UHFFFAOYSA-N
XLogP3.78
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.35
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-1,3-dihydroinden-2-yl]methyl]guanidine;hydroiodide
CID 119148027
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-[(1-methylcyclopentyl)methyl]guanidine
CID 111807732
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine
CID 111088815
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-[(4-methoxycyclohexyl)methyl]guanidine;hydroiodide
CID 119148514
2-(2-bicyclo[2.2.1]heptanylmethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119120737
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111813559
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-(1-hydroxycyclobutyl)ethyl]guanidine;hydroiodide
CID 120913769
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-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111031529

Frequently Asked Questions

What is the IUPAC name of 2-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide?
The IUPAC name of 2-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide (CID 119259723) is 2-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide?
The canonical SMILES for 2-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide is I.N/C(=N\CC1C2Cc3ccccc3C12)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide?
The InChIKey is ZTDRYCXYPKUCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2.HI/c22-21(24-14-6-7-18-19(11-14)26-9-3-8-25-18)23-12-17-16-10-13-4-1-2-5-15(13)20(16)17;/h1-2,4-7,11,16-17,20H,3,8-10,12H2,(H3,22,23,24);1H.
What are the key properties of 2-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide?
2-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide has a molecular weight of 477.35 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide is sourced from PubChem (CID 119259723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).