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

C20H33N3O4 — CID 111860608

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-(2-methylpropyl)guanidine
SMILESCOCCOCCCN/C(=N\CC(C)C)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H33N3O4/c1-16(2)15-22-20(21-8-4-9-25-13-12-24-3)23-17-6-7-18-19(14-17)27-11-5-10-26-18/h6-7,14,16H,4-5,8-13,15H2,1-3H3,(H2,21,22,23)
InChIKeyZNPQDIBLSJEQIG-UHFFFAOYSA-N
MW379.50 g/mol
LogP2.91
Rot. Bonds10

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-(2-methylpropyl)guanidine (PubChem CID 111860608) has the molecular formula C20H33N3O4 and a molecular weight of 379.50 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-(2-methylpropyl)guanidine
PubChem CID111860608
Molecular FormulaC20H33N3O4
Molecular Weight379.50 g/mol
Exact Mass379.25
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-(2-methylpropyl)guanidine
SMILESCOCCOCCCN/C(=N\CC(C)C)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H33N3O4/c1-16(2)15-22-20(21-8-4-9-25-13-12-24-3)23-17-6-7-18-19(14-17)27-11-5-10-26-18/h6-7,14,16H,4-5,8-13,15H2,1-3H3,(H2,21,22,23)
InChIKeyZNPQDIBLSJEQIG-UHFFFAOYSA-N
XLogP2.91
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.91
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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-bis[3-(2-methoxyethoxy)propyl]guanidine
CID 111871955
1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylpropyl)guanidine;hydroiodide
CID 111860595
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111872188
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)-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-(2-methoxyethoxy)propyl]-3-pentylguanidine
CID 111860324
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-(oxolan-2-ylmethyl)guanidine
CID 111860390
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-[(2-methylphenyl)methyl]guanidine
CID 111862589
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
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111872128
2-[3-(cyclopropylmethoxy)propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111869383

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-(2-methylpropyl)guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-(2-methylpropyl)guanidine (CID 111860608) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-(2-methylpropyl)guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-(2-methylpropyl)guanidine is COCCOCCCN/C(=N\CC(C)C)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-(2-methylpropyl)guanidine?
The InChIKey is ZNPQDIBLSJEQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O4/c1-16(2)15-22-20(21-8-4-9-25-13-12-24-3)23-17-6-7-18-19(14-17)27-11-5-10-26-18/h6-7,14,16H,4-5,8-13,15H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-(2-methylpropyl)guanidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-(2-methylpropyl)guanidine has a molecular weight of 379.50 g/mol, XLogP of 2.91, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(2-methoxyethoxy)propyl]-2-(2-methylpropyl)guanidine is sourced from PubChem (CID 111860608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).