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

C22H30N4O2 — CID 111803961

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-methyl-2-(1-phenylethylamino)propyl]guanidine
SMILESCC(NC(C)(C)C/N=C(\N)Nc1ccc2c(c1)OCCCO2)c1ccccc1
InChIInChI=1S/C22H30N4O2/c1-16(17-8-5-4-6-9-17)26-22(2,3)15-24-21(23)25-18-10-11-19-20(14-18)28-13-7-12-27-19/h4-6,8-11,14,16,26H,7,12-13,15H2,1-3H3,(H3,23,24,25)
InChIKeyTUTUUEDGJAKZBG-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.70
Rot. Bonds6

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-methyl-2-(1-phenylethylamino)propyl]guanidine (PubChem CID 111803961) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-methyl-2-(1-phenylethylamino)propyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-methyl-2-(1-phenylethylamino)propyl]guanidine
PubChem CID111803961
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-methyl-2-(1-phenylethylamino)propyl]guanidine
SMILESCC(NC(C)(C)C/N=C(\N)Nc1ccc2c(c1)OCCCO2)c1ccccc1
InChIInChI=1S/C22H30N4O2/c1-16(17-8-5-4-6-9-17)26-22(2,3)15-24-21(23)25-18-10-11-19-20(14-18)28-13-7-12-27-19/h4-6,8-11,14,16,26H,7,12-13,15H2,1-3H3,(H3,23,24,25)
InChIKeyTUTUUEDGJAKZBG-UHFFFAOYSA-N
XLogP3.70
TPSA80.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.70
H-Bond Donors ≤ 53
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-(4-methylphenyl)-2-[2-methyl-2-(1-phenylethylamino)propyl]guanidine
CID 111803955
1-(3,4-dimethoxyphenyl)-2-[2-methyl-2-(1-phenylethylamino)propyl]guanidine
CID 111803947
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
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-phenylsulfanylethyl)guanidine
CID 111033104
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111823860
2-[2-[benzyl(methyl)amino]propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111810319
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]guanidine
CID 111076405
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(dimethylamino)-3-phenylpropyl]guanidine
CID 111029292
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-(4-propan-2-ylphenoxy)ethyl]guanidine
CID 111071989
2-(2,2-difluoroethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119151910

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-methyl-2-(1-phenylethylamino)propyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-methyl-2-(1-phenylethylamino)propyl]guanidine (CID 111803961) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-methyl-2-(1-phenylethylamino)propyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-methyl-2-(1-phenylethylamino)propyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-methyl-2-(1-phenylethylamino)propyl]guanidine is CC(NC(C)(C)C/N=C(\N)Nc1ccc2c(c1)OCCCO2)c1ccccc1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-methyl-2-(1-phenylethylamino)propyl]guanidine?
The InChIKey is TUTUUEDGJAKZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-16(17-8-5-4-6-9-17)26-22(2,3)15-24-21(23)25-18-10-11-19-20(14-18)28-13-7-12-27-19/h4-6,8-11,14,16,26H,7,12-13,15H2,1-3H3,(H3,23,24,25).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-methyl-2-(1-phenylethylamino)propyl]guanidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-methyl-2-(1-phenylethylamino)propyl]guanidine has a molecular weight of 382.51 g/mol, XLogP of 3.70, 6 rotatable bonds, 3 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-methyl-2-(1-phenylethylamino)propyl]guanidine is sourced from PubChem (CID 111803961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).