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

C15H21N3O3 — CID 111801714

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-hydroxycyclobutyl)methyl]guanidine
SMILESN/C(=N\CC1(O)CCC1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H21N3O3/c16-14(17-10-15(19)5-1-6-15)18-11-3-4-12-13(9-11)21-8-2-7-20-12/h3-4,9,19H,1-2,5-8,10H2,(H3,16,17,18)
InChIKeyFTJJXAKIBKSNRI-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.49
Rot. Bonds3

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-hydroxycyclobutyl)methyl]guanidine (PubChem CID 111801714) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-hydroxycyclobutyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-hydroxycyclobutyl)methyl]guanidine
PubChem CID111801714
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-hydroxycyclobutyl)methyl]guanidine
SMILESN/C(=N\CC1(O)CCC1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H21N3O3/c16-14(17-10-15(19)5-1-6-15)18-11-3-4-12-13(9-11)21-8-2-7-20-12/h3-4,9,19H,1-2,5-8,10H2,(H3,16,17,18)
InChIKeyFTJJXAKIBKSNRI-UHFFFAOYSA-N
XLogP1.49
TPSA89.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.49
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-(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-[(1-methylcyclopentyl)methyl]guanidine
CID 111807732
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-[(1-methylsulfinylcyclobutyl)methyl]guanidine
CID 120672029
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-[[2-(dimethylamino)-1,3-dihydroinden-2-yl]methyl]guanidine;hydroiodide
CID 119148027
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-(2-methoxyethyl)guanidine;hydroiodide
CID 111022579
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2,6-dimethyl-4-pyridinyl)methyl]guanidine
CID 122101561
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylphenyl)methyl]guanidine
CID 111026006
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methylsulfanylbutyl)guanidine
CID 111816518
2-(3-cyclopropylpropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111816702

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-hydroxycyclobutyl)methyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-hydroxycyclobutyl)methyl]guanidine (CID 111801714) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-hydroxycyclobutyl)methyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-hydroxycyclobutyl)methyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-hydroxycyclobutyl)methyl]guanidine is N/C(=N\CC1(O)CCC1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-hydroxycyclobutyl)methyl]guanidine?
The InChIKey is FTJJXAKIBKSNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c16-14(17-10-15(19)5-1-6-15)18-11-3-4-12-13(9-11)21-8-2-7-20-12/h3-4,9,19H,1-2,5-8,10H2,(H3,16,17,18).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-hydroxycyclobutyl)methyl]guanidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-hydroxycyclobutyl)methyl]guanidine has a molecular weight of 291.35 g/mol, XLogP of 1.49, 3 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-[(1-hydroxycyclobutyl)methyl]guanidine is sourced from PubChem (CID 111801714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).