1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(dimethylamino)-3-phenylpropyl]guanidine

C21H28N4O2 — CID 111029292

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(dimethylamino)-3-phenylpropyl]guanidine
SMILESCN(C)C(C/N=C(\N)Nc1ccc2c(c1)OCCCO2)Cc1ccccc1
InChIInChI=1S/C21H28N4O2/c1-25(2)18(13-16-7-4-3-5-8-16)15-23-21(22)24-17-9-10-19-20(14-17)27-12-6-11-26-19/h3-5,7-10,14,18H,6,11-13,15H2,1-2H3,(H3,22,23,24)
InChIKeyIXSWXYXGZWLKMY-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.75
Rot. Bonds6

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(dimethylamino)-3-phenylpropyl]guanidine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(dimethylamino)-3-phenylpropyl]guanidine (PubChem CID 111029292) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(dimethylamino)-3-phenylpropyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(dimethylamino)-3-phenylpropyl]guanidine
PubChem CID111029292
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(dimethylamino)-3-phenylpropyl]guanidine
SMILESCN(C)C(C/N=C(\N)Nc1ccc2c(c1)OCCCO2)Cc1ccccc1
InChIInChI=1S/C21H28N4O2/c1-25(2)18(13-16-7-4-3-5-8-16)15-23-21(22)24-17-9-10-19-20(14-17)27-12-6-11-26-19/h3-5,7-10,14,18H,6,11-13,15H2,1-2H3,(H3,22,23,24)
InChIKeyIXSWXYXGZWLKMY-UHFFFAOYSA-N
XLogP2.75
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.75
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

2-[2-[benzyl(methyl)amino]propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111810319
2-[2-(dimethylamino)-3-phenylpropyl]-1-(4-methylphenyl)guanidine
CID 111029250
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(dimethylamino)-2-thiophen-2-ylethyl]guanidine
CID 111028222
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-hydroxy-2-phenylpropyl)guanidine
CID 111799976
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 119148332
2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111814350
2-[2-(dimethylamino)-3-phenylpropyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111029219
2-[2-(dimethylamino)-3-phenylpropyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111029235
2-(2,2-difluoroethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119151910
2-[2-(diethylamino)-4-methylpentyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111042483
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111801086
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-(dimethylamino)-3-phenylpropyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(dimethylamino)-3-phenylpropyl]guanidine (CID 111029292) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(dimethylamino)-3-phenylpropyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(dimethylamino)-3-phenylpropyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(dimethylamino)-3-phenylpropyl]guanidine is CN(C)C(C/N=C(\N)Nc1ccc2c(c1)OCCCO2)Cc1ccccc1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(dimethylamino)-3-phenylpropyl]guanidine?
The InChIKey is IXSWXYXGZWLKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-25(2)18(13-16-7-4-3-5-8-16)15-23-21(22)24-17-9-10-19-20(14-17)27-12-6-11-26-19/h3-5,7-10,14,18H,6,11-13,15H2,1-2H3,(H3,22,23,24).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(dimethylamino)-3-phenylpropyl]guanidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(dimethylamino)-3-phenylpropyl]guanidine has a molecular weight of 368.48 g/mol, XLogP of 2.75, 6 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-(dimethylamino)-3-phenylpropyl]guanidine is sourced from PubChem (CID 111029292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).