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

C17H25N3O2 — CID 111807732

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylcyclopentyl)methyl]guanidine
SMILESCC1(C/N=C(\N)Nc2ccc3c(c2)OCCCO3)CCCC1
InChIInChI=1S/C17H25N3O2/c1-17(7-2-3-8-17)12-19-16(18)20-13-5-6-14-15(11-13)22-10-4-9-21-14/h5-6,11H,2-4,7-10,12H2,1H3,(H3,18,19,20)
InChIKeyJHNWPLHLQZPBQZ-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.15
Rot. Bonds3

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylcyclopentyl)methyl]guanidine (PubChem CID 111807732) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylcyclopentyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylcyclopentyl)methyl]guanidine
PubChem CID111807732
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylcyclopentyl)methyl]guanidine
SMILESCC1(C/N=C(\N)Nc2ccc3c(c2)OCCCO3)CCCC1
InChIInChI=1S/C17H25N3O2/c1-17(7-2-3-8-17)12-19-16(18)20-13-5-6-14-15(11-13)22-10-4-9-21-14/h5-6,11H,2-4,7-10,12H2,1H3,(H3,18,19,20)
InChIKeyJHNWPLHLQZPBQZ-UHFFFAOYSA-N
XLogP3.15
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(1-hydroxycyclobutyl)methyl]guanidine
CID 111801714
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-phenylcyclopentyl)methyl]guanidine
CID 111038472
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylsulfinylcyclobutyl)methyl]guanidine
CID 120672029
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[1-(trifluoromethyl)cyclobutyl]methyl]guanidine
CID 120973503
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(dimethylamino)-1,3-dihydroinden-2-yl]methyl]guanidine;hydroiodide
CID 119148027
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111022579
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1-hydroxycyclobutyl)ethyl]guanidine;hydroiodide
CID 120913769
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylphenyl)methyl]guanidine
CID 111026006
1-(3,4-dimethylphenyl)-2-[(1-methylcyclobutyl)methyl]guanidine
CID 111824757
2-(2,2-difluoroethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119151910
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methylsulfanylbutyl)guanidine
CID 111816518
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(E)-pent-3-enyl]guanidine;hydroiodide
CID 111813717

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylcyclopentyl)methyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylcyclopentyl)methyl]guanidine (CID 111807732) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylcyclopentyl)methyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylcyclopentyl)methyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylcyclopentyl)methyl]guanidine is CC1(C/N=C(\N)Nc2ccc3c(c2)OCCCO3)CCCC1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylcyclopentyl)methyl]guanidine?
The InChIKey is JHNWPLHLQZPBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-17(7-2-3-8-17)12-19-16(18)20-13-5-6-14-15(11-13)22-10-4-9-21-14/h5-6,11H,2-4,7-10,12H2,1H3,(H3,18,19,20).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylcyclopentyl)methyl]guanidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylcyclopentyl)methyl]guanidine has a molecular weight of 303.41 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylcyclopentyl)methyl]guanidine is sourced from PubChem (CID 111807732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).