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

C21H26N4O2 — CID 111088815

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine
SMILESCC1Cc2ccccc2N1CC/N=C(\N)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H26N4O2/c1-15-13-16-5-2-3-6-18(16)25(15)10-9-23-21(22)24-17-7-8-19-20(14-17)27-12-4-11-26-19/h2-3,5-8,14-15H,4,9-13H2,1H3,(H3,22,23,24)
InChIKeyBJEOJFWBACPIES-UHFFFAOYSA-N
MW366.47 g/mol
LogP3.03
Rot. Bonds4

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine (PubChem CID 111088815) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine
PubChem CID111088815
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine
SMILESCC1Cc2ccccc2N1CC/N=C(\N)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H26N4O2/c1-15-13-16-5-2-3-6-18(16)25(15)10-9-23-21(22)24-17-7-8-19-20(14-17)27-12-4-11-26-19/h2-3,5-8,14-15H,4,9-13H2,1H3,(H3,22,23,24)
InChIKeyBJEOJFWBACPIES-UHFFFAOYSA-N
XLogP3.03
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 53.03
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-(3-methylpiperidin-1-yl)ethyl]guanidine
CID 111056892
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-piperidin-1-ylethyl)guanidine
CID 119117746
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]guanidine;hydroiodide
CID 119119811
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111056891
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyrazol-1-ylethyl)guanidine
CID 119119807
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 119119806
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111022579
2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111082434
N'-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]morpholine-4-carboximidamide
CID 111088775
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
CID 119118816
2-[2-(benzimidazol-1-yl)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119118210
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-phenylsulfanylethyl)guanidine
CID 111033104

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine (CID 111088815) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine is CC1Cc2ccccc2N1CC/N=C(\N)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine?
The InChIKey is BJEOJFWBACPIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-15-13-16-5-2-3-6-18(16)25(15)10-9-23-21(22)24-17-7-8-19-20(14-17)27-12-4-11-26-19/h2-3,5-8,14-15H,4,9-13H2,1H3,(H3,22,23,24).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine has a molecular weight of 366.47 g/mol, XLogP of 3.03, 4 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-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine is sourced from PubChem (CID 111088815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).