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

C20H24ClN3O3 — CID 109467897

IUPAC2-[2-(5-chloro-2-ethoxyphenyl)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
SMILESCCOc1ccc(Cl)cc1CC/N=C(\N)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H24ClN3O3/c1-2-25-17-6-4-15(21)12-14(17)8-9-23-20(22)24-16-5-7-18-19(13-16)27-11-3-10-26-18/h4-7,12-13H,2-3,8-11H2,1H3,(H3,22,23,24)
InChIKeyJYIMDBGVCOGCBI-UHFFFAOYSA-N
MW389.88 g/mol
LogP3.87
Rot. Bonds6

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

2-[2-(5-chloro-2-ethoxyphenyl)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine (PubChem CID 109467897) has the molecular formula C20H24ClN3O3 and a molecular weight of 389.88 g/mol. Its IUPAC name is 2-[2-(5-chloro-2-ethoxyphenyl)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine.

Molecular Properties

Compound Name2-[2-(5-chloro-2-ethoxyphenyl)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
PubChem CID109467897
Molecular FormulaC20H24ClN3O3
Molecular Weight389.88 g/mol
Exact Mass389.15
IUPAC Name2-[2-(5-chloro-2-ethoxyphenyl)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
SMILESCCOc1ccc(Cl)cc1CC/N=C(\N)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H24ClN3O3/c1-2-25-17-6-4-15(21)12-14(17)8-9-23-20(22)24-16-5-7-18-19(13-16)27-11-3-10-26-18/h4-7,12-13H,2-3,8-11H2,1H3,(H3,22,23,24)
InChIKeyJYIMDBGVCOGCBI-UHFFFAOYSA-N
XLogP3.87
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[2-(2-ethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111100175
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111031529
2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111077844
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]guanidine
CID 119159429
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111022579
2-[(2,4-dichlorophenyl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111024864
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1,3-thiazol-2-yl)ethyl]guanidine
CID 119119915
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
CID 111802514
2-[2-(5-chloro-2-ethoxyphenyl)ethyl]guanidine;hydroiodide
CID 109467659
2-[2-(3,4-difluorophenoxy)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111806155
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(4-propan-2-ylphenoxy)ethyl]guanidine
CID 111071989
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenoxy)ethyl]guanidine;hydroiodide
CID 119117214

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2-ethoxyphenyl)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine?
The IUPAC name of 2-[2-(5-chloro-2-ethoxyphenyl)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine (CID 109467897) is 2-[2-(5-chloro-2-ethoxyphenyl)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine.
What is the SMILES notation for 2-[2-(5-chloro-2-ethoxyphenyl)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine?
The canonical SMILES for 2-[2-(5-chloro-2-ethoxyphenyl)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine is CCOc1ccc(Cl)cc1CC/N=C(\N)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[2-(5-chloro-2-ethoxyphenyl)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine?
The InChIKey is JYIMDBGVCOGCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3/c1-2-25-17-6-4-15(21)12-14(17)8-9-23-20(22)24-16-5-7-18-19(13-16)27-11-3-10-26-18/h4-7,12-13H,2-3,8-11H2,1H3,(H3,22,23,24).
What are the key properties of 2-[2-(5-chloro-2-ethoxyphenyl)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine?
2-[2-(5-chloro-2-ethoxyphenyl)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine has a molecular weight of 389.88 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chloro-2-ethoxyphenyl)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine is sourced from PubChem (CID 109467897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).