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

C22H27N3O2 — CID 111038472

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-phenylcyclopentyl)methyl]guanidine
SMILESN/C(=N\CC1(c2ccccc2)CCCC1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H27N3O2/c23-21(25-18-9-10-19-20(15-18)27-14-6-13-26-19)24-16-22(11-4-5-12-22)17-7-2-1-3-8-17/h1-3,7-10,15H,4-6,11-14,16H2,(H3,23,24,25)
InChIKeyLYFBMSPXFNCCPV-UHFFFAOYSA-N
MW365.48 g/mol
LogP4.09
Rot. Bonds4

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-phenylcyclopentyl)methyl]guanidine (PubChem CID 111038472) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-phenylcyclopentyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-phenylcyclopentyl)methyl]guanidine
PubChem CID111038472
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-phenylcyclopentyl)methyl]guanidine
SMILESN/C(=N\CC1(c2ccccc2)CCCC1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H27N3O2/c23-21(25-18-9-10-19-20(15-18)27-14-6-13-26-19)24-16-22(11-4-5-12-22)17-7-2-1-3-8-17/h1-3,7-10,15H,4-6,11-14,16H2,(H3,23,24,25)
InChIKeyLYFBMSPXFNCCPV-UHFFFAOYSA-N
XLogP4.09
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 54.09
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-methylcyclopentyl)methyl]guanidine
CID 111807732
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-(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-[(1-methylsulfinylcyclobutyl)methyl]guanidine
CID 120672029
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-(3-hydroxy-2-phenylpropyl)guanidine
CID 111799976
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(dimethylamino)-3-phenylpropyl]guanidine
CID 111029292
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-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111077348
1-(3-chloro-4-methoxyphenyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111038681
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-phenylmethoxyethyl)guanidine;hydroiodide
CID 111600704

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-phenylcyclopentyl)methyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-phenylcyclopentyl)methyl]guanidine (CID 111038472) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-phenylcyclopentyl)methyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-phenylcyclopentyl)methyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-phenylcyclopentyl)methyl]guanidine is N/C(=N\CC1(c2ccccc2)CCCC1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-phenylcyclopentyl)methyl]guanidine?
The InChIKey is LYFBMSPXFNCCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c23-21(25-18-9-10-19-20(15-18)27-14-6-13-26-19)24-16-22(11-4-5-12-22)17-7-2-1-3-8-17/h1-3,7-10,15H,4-6,11-14,16H2,(H3,23,24,25).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-phenylcyclopentyl)methyl]guanidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-phenylcyclopentyl)methyl]guanidine has a molecular weight of 365.48 g/mol, XLogP of 4.09, 4 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-phenylcyclopentyl)methyl]guanidine is sourced from PubChem (CID 111038472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).