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

C18H28IN3O3 — CID 111090032

IUPAC2-(3-cyclopentyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
SMILESI.N/C(=N\CCCOC1CCCC1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H27N3O3.HI/c19-18(20-9-3-10-22-15-5-1-2-6-15)21-14-7-8-16-17(13-14)24-12-4-11-23-16;/h7-8,13,15H,1-6,9-12H2,(H3,19,20,21);1H
InChIKeyZWVYTXKBGREYAR-UHFFFAOYSA-N
MW461.34 g/mol
LogP3.54
Rot. Bonds6

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

2-(3-cyclopentyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide (PubChem CID 111090032) has the molecular formula C18H28IN3O3 and a molecular weight of 461.34 g/mol. Its IUPAC name is 2-(3-cyclopentyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-cyclopentyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
PubChem CID111090032
Molecular FormulaC18H28IN3O3
Molecular Weight461.34 g/mol
Exact Mass461.12
IUPAC Name2-(3-cyclopentyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
SMILESI.N/C(=N\CCCOC1CCCC1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H27N3O3.HI/c19-18(20-9-3-10-22-15-5-1-2-6-15)21-14-7-8-16-17(13-14)24-12-4-11-23-16;/h7-8,13,15H,1-6,9-12H2,(H3,19,20,21);1H
InChIKeyZWVYTXKBGREYAR-UHFFFAOYSA-N
XLogP3.54
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.34
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111035522
2-(2-cyclohexyloxyethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119120195
2-(3-cyclopropylpropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111816702
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111022579
2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methoxyethyl)guanidine
CID 111491516
2-(3-cyclohexyloxypropyl)-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111035501
2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 111870666
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methylsulfanylbutyl)guanidine
CID 111816518
1-(3-cyclohexyloxypropyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylguanidine;hydroiodide
CID 111870788
2-[4-(diethylamino)butyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111060028
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(4-hydroxyphenyl)propyl]guanidine
CID 111816086
2-(3-cyclopentyloxypropyl)-1-(3,5-dimethylphenyl)guanidine
CID 111089975

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopentyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide?
The IUPAC name of 2-(3-cyclopentyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide (CID 111090032) is 2-(3-cyclopentyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-(3-cyclopentyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide?
The canonical SMILES for 2-(3-cyclopentyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide is I.N/C(=N\CCCOC1CCCC1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-(3-cyclopentyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide?
The InChIKey is ZWVYTXKBGREYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3.HI/c19-18(20-9-3-10-22-15-5-1-2-6-15)21-14-7-8-16-17(13-14)24-12-4-11-23-16;/h7-8,13,15H,1-6,9-12H2,(H3,19,20,21);1H.
What are the key properties of 2-(3-cyclopentyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide?
2-(3-cyclopentyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide has a molecular weight of 461.34 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopentyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide is sourced from PubChem (CID 111090032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).