1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine

C21H35N3O6 — CID 111871863

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine
SMILESCOCCOCCC/N=C(\NCCOCCOC)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H35N3O6/c1-25-13-15-27-9-3-7-22-21(23-8-12-28-16-14-26-2)24-18-5-6-19-20(17-18)30-11-4-10-29-19/h5-6,17H,3-4,7-16H2,1-2H3,(H2,22,23,24)
InChIKeySMTISIOSGLFMPM-UHFFFAOYSA-N
MW425.53 g/mol
LogP1.92
Rot. Bonds14

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine (PubChem CID 111871863) has the molecular formula C21H35N3O6 and a molecular weight of 425.53 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine
PubChem CID111871863
Molecular FormulaC21H35N3O6
Molecular Weight425.53 g/mol
Exact Mass425.25
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine
SMILESCOCCOCCC/N=C(\NCCOCCOC)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H35N3O6/c1-25-13-15-27-9-3-7-22-21(23-8-12-28-16-14-26-2)24-18-5-6-19-20(17-18)30-11-4-10-29-19/h5-6,17H,3-4,7-16H2,1-2H3,(H2,22,23,24)
InChIKeySMTISIOSGLFMPM-UHFFFAOYSA-N
XLogP1.92
TPSA91.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111871233
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methoxyethoxy)propyl]-3-pentylguanidine
CID 111860324
2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 111870666
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
2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methoxyethyl)guanidine
CID 111491516
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-imidazol-1-ylethyl)-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111871774
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-(2-methylpropyl)guanidine
CID 111860608
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-(oxolan-2-ylmethyl)guanidine
CID 111860390
2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[3-(2-methoxyethoxy)propylamino]methylidene]amino]-N-propylacetamide;hydroiodide
CID 111872310
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-[(2-methylphenyl)methyl]guanidine
CID 111862589

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine (CID 111871863) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine is COCCOCCC/N=C(\NCCOCCOC)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine?
The InChIKey is SMTISIOSGLFMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O6/c1-25-13-15-27-9-3-7-22-21(23-8-12-28-16-14-26-2)24-18-5-6-19-20(17-18)30-11-4-10-29-19/h5-6,17H,3-4,7-16H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine has a molecular weight of 425.53 g/mol, XLogP of 1.92, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine is sourced from PubChem (CID 111871863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).