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

C20H32IN3O3 — CID 111870788

IUPAC1-(3-cyclohexyloxypropyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOC1CCCCC1)Nc1ccc2c(c1)OCCCO2.I
InChIInChI=1S/C20H31N3O3.HI/c1-21-20(22-11-5-12-24-17-7-3-2-4-8-17)23-16-9-10-18-19(15-16)26-14-6-13-25-18;/h9-10,15,17H,2-8,11-14H2,1H3,(H2,21,22,23);1H
InChIKeyXEAURJWQPANIAH-UHFFFAOYSA-N
MW489.40 g/mol
LogP4.19
Rot. Bonds6

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

1-(3-cyclohexyloxypropyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylguanidine;hydroiodide (PubChem CID 111870788) has the molecular formula C20H32IN3O3 and a molecular weight of 489.40 g/mol. Its IUPAC name is 1-(3-cyclohexyloxypropyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-cyclohexyloxypropyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylguanidine;hydroiodide
PubChem CID111870788
Molecular FormulaC20H32IN3O3
Molecular Weight489.40 g/mol
Exact Mass489.15
IUPAC Name1-(3-cyclohexyloxypropyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOC1CCCCC1)Nc1ccc2c(c1)OCCCO2.I
InChIInChI=1S/C20H31N3O3.HI/c1-21-20(22-11-5-12-24-17-7-3-2-4-8-17)23-16-9-10-18-19(15-16)26-14-6-13-25-18;/h9-10,15,17H,2-8,11-14H2,1H3,(H2,21,22,23);1H
InChIKeyXEAURJWQPANIAH-UHFFFAOYSA-N
XLogP4.19
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 54.19
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

3-[[(3-cyclohexyloxypropylamino)-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111870830
2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methoxyethyl)guanidine
CID 111491516
1-(3-cyclohexyloxypropyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111870417
2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 111870666
2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111035522
2-(3-cyclopentyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111090032
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111860610
2-(2-cyclohexyloxyethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119120195
1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylpropyl)guanidine;hydroiodide
CID 111860595
1-(3-cyclohexyloxypropyl)-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine
CID 111562992
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-bis[3-(2-methoxyethoxy)propyl]guanidine
CID 111871955
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-(2-methylpropyl)guanidine
CID 111860608

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexyloxypropyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(3-cyclohexyloxypropyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylguanidine;hydroiodide (CID 111870788) is 1-(3-cyclohexyloxypropyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-cyclohexyloxypropyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(3-cyclohexyloxypropyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylguanidine;hydroiodide is C/N=C(\NCCCOC1CCCCC1)Nc1ccc2c(c1)OCCCO2.I.
What is the InChIKey of 1-(3-cyclohexyloxypropyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylguanidine;hydroiodide?
The InChIKey is XEAURJWQPANIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3.HI/c1-21-20(22-11-5-12-24-17-7-3-2-4-8-17)23-16-9-10-18-19(15-16)26-14-6-13-25-18;/h9-10,15,17H,2-8,11-14H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-(3-cyclohexyloxypropyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylguanidine;hydroiodide?
1-(3-cyclohexyloxypropyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylguanidine;hydroiodide has a molecular weight of 489.40 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexyloxypropyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111870788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).