2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methoxyethyl)guanidine

C22H35N3O4 — CID 111491516

IUPAC2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methoxyethyl)guanidine
SMILESCOCCN/C(=N\CCCOC1CCCCC1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H35N3O4/c1-26-16-12-24-22(23-11-5-13-27-19-7-3-2-4-8-19)25-18-9-10-20-21(17-18)29-15-6-14-28-20/h9-10,17,19H,2-8,11-16H2,1H3,(H2,23,24,25)
InChIKeyQHHYLZLAUVSGNN-UHFFFAOYSA-N
MW405.54 g/mol
LogP3.59
Rot. Bonds9

About 2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methoxyethyl)guanidine

2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methoxyethyl)guanidine (PubChem CID 111491516) has the molecular formula C22H35N3O4 and a molecular weight of 405.54 g/mol. Its IUPAC name is 2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methoxyethyl)guanidine.

Molecular Properties

Compound Name2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methoxyethyl)guanidine
PubChem CID111491516
Molecular FormulaC22H35N3O4
Molecular Weight405.54 g/mol
Exact Mass405.26
IUPAC Name2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methoxyethyl)guanidine
SMILESCOCCN/C(=N\CCCOC1CCCCC1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H35N3O4/c1-26-16-12-24-22(23-11-5-13-27-19-7-3-2-4-8-19)25-18-9-10-20-21(17-18)29-15-6-14-28-20/h9-10,17,19H,2-8,11-16H2,1H3,(H2,23,24,25)
InChIKeyQHHYLZLAUVSGNN-UHFFFAOYSA-N
XLogP3.59
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

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)-3-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111871863
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-bis[3-(2-methoxyethoxy)propyl]guanidine
CID 111871955
1-(3-cyclohexyloxypropyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylguanidine;hydroiodide
CID 111870788
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111871233
2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111035522
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methoxyethoxy)propyl]-3-pentylguanidine
CID 111860324
3-[[(3-cyclohexyloxypropylamino)-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111870830
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-(3-methoxypropyl)-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111494572
2-[3-(cyclopropylmethoxy)propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111869383
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111872307

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methoxyethyl)guanidine?
The IUPAC name of 2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methoxyethyl)guanidine (CID 111491516) is 2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methoxyethyl)guanidine.
What is the SMILES notation for 2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methoxyethyl)guanidine?
The canonical SMILES for 2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methoxyethyl)guanidine is COCCN/C(=N\CCCOC1CCCCC1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methoxyethyl)guanidine?
The InChIKey is QHHYLZLAUVSGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O4/c1-26-16-12-24-22(23-11-5-13-27-19-7-3-2-4-8-19)25-18-9-10-20-21(17-18)29-15-6-14-28-20/h9-10,17,19H,2-8,11-16H2,1H3,(H2,23,24,25).
What are the key properties of 2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methoxyethyl)guanidine?
2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methoxyethyl)guanidine has a molecular weight of 405.54 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methoxyethyl)guanidine is sourced from PubChem (CID 111491516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).