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

C24H32FN3O3 — CID 111862765

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-ethoxybutyl)-3-[2-(2-fluorophenyl)ethyl]guanidine
SMILESCCOCCCC/N=C(\NCCc1ccccc1F)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C24H32FN3O3/c1-2-29-15-6-5-13-26-24(27-14-12-19-8-3-4-9-21(19)25)28-20-10-11-22-23(18-20)31-17-7-16-30-22/h3-4,8-11,18H,2,5-7,12-17H2,1H3,(H2,26,27,28)
InChIKeyKVBJNVGRCFPMNF-UHFFFAOYSA-N
MW429.54 g/mol
LogP4.40
Rot. Bonds10

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-ethoxybutyl)-3-[2-(2-fluorophenyl)ethyl]guanidine (PubChem CID 111862765) has the molecular formula C24H32FN3O3 and a molecular weight of 429.54 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-ethoxybutyl)-3-[2-(2-fluorophenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-ethoxybutyl)-3-[2-(2-fluorophenyl)ethyl]guanidine
PubChem CID111862765
Molecular FormulaC24H32FN3O3
Molecular Weight429.54 g/mol
Exact Mass429.24
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-ethoxybutyl)-3-[2-(2-fluorophenyl)ethyl]guanidine
SMILESCCOCCCC/N=C(\NCCc1ccccc1F)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C24H32FN3O3/c1-2-29-15-6-5-13-26-24(27-14-12-19-8-3-4-9-21(19)25)28-20-10-11-22-23(18-20)31-17-7-16-30-22/h3-4,8-11,18H,2,5-7,12-17H2,1H3,(H2,26,27,28)
InChIKeyKVBJNVGRCFPMNF-UHFFFAOYSA-N
XLogP4.40
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 54.40
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'}

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-ethoxyethyl)-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111862726
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(2-fluorophenyl)ethyl]-2-(5-methoxypentyl)guanidine;hydroiodide
CID 111862798
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-ethoxypropyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111860908
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111860921
N-cyclopropyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111862770
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(4-ethoxybutyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111872524
N-tert-butyl-2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111862722
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenyl)ethyl]-3-(2-pyrazol-1-ylethyl)guanidine
CID 111862751
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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[3-(2-methoxyethoxy)propyl]-3-pentylguanidine
CID 111860324
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-ethylsulfonylethyl)-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111870374

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-ethoxybutyl)-3-[2-(2-fluorophenyl)ethyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-ethoxybutyl)-3-[2-(2-fluorophenyl)ethyl]guanidine (CID 111862765) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-ethoxybutyl)-3-[2-(2-fluorophenyl)ethyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-ethoxybutyl)-3-[2-(2-fluorophenyl)ethyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-ethoxybutyl)-3-[2-(2-fluorophenyl)ethyl]guanidine is CCOCCCC/N=C(\NCCc1ccccc1F)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-ethoxybutyl)-3-[2-(2-fluorophenyl)ethyl]guanidine?
The InChIKey is KVBJNVGRCFPMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O3/c1-2-29-15-6-5-13-26-24(27-14-12-19-8-3-4-9-21(19)25)28-20-10-11-22-23(18-20)31-17-7-16-30-22/h3-4,8-11,18H,2,5-7,12-17H2,1H3,(H2,26,27,28).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-ethoxybutyl)-3-[2-(2-fluorophenyl)ethyl]guanidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-ethoxybutyl)-3-[2-(2-fluorophenyl)ethyl]guanidine has a molecular weight of 429.54 g/mol, XLogP of 4.40, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-ethoxybutyl)-3-[2-(2-fluorophenyl)ethyl]guanidine is sourced from PubChem (CID 111862765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).