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

C17H18FN3O2 — CID 111044164

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-fluorophenyl)methyl]guanidine
SMILESN/C(=N\Cc1cccc(F)c1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H18FN3O2/c18-13-4-1-3-12(9-13)11-20-17(19)21-14-5-6-15-16(10-14)23-8-2-7-22-15/h1,3-6,9-10H,2,7-8,11H2,(H3,19,20,21)
InChIKeyKDAGZOKLXXZXKR-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.91
Rot. Bonds3

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-fluorophenyl)methyl]guanidine (PubChem CID 111044164) has the molecular formula C17H18FN3O2 and a molecular weight of 315.35 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-fluorophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-fluorophenyl)methyl]guanidine
PubChem CID111044164
Molecular FormulaC17H18FN3O2
Molecular Weight315.35 g/mol
Exact Mass315.14
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-fluorophenyl)methyl]guanidine
SMILESN/C(=N\Cc1cccc(F)c1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H18FN3O2/c18-13-4-1-3-12(9-13)11-20-17(19)21-14-5-6-15-16(10-14)23-8-2-7-22-15/h1,3-6,9-10H,2,7-8,11H2,(H3,19,20,21)
InChIKeyKDAGZOKLXXZXKR-UHFFFAOYSA-N
XLogP2.91
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.91
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'}

Analyze 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-fluorophenyl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-chloro-4-fluorophenyl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111045726
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine
CID 119148012
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111086632
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,3-dihydro-1H-inden-5-ylmethyl)guanidine
CID 111071256
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111051021
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylphenyl)methyl]guanidine
CID 111026006
N-[3-[[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 111074088
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-(methoxymethyl)phenyl]methyl]guanidine
CID 119118555
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(5-fluoro-2-pyridinyl)methyl]guanidine
CID 119164288
N-[4-[[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 119118040
1-(2,3-dihydro-1H-inden-5-yl)-2-[(3-fluorophenyl)methyl]guanidine
CID 111044144

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-fluorophenyl)methyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-fluorophenyl)methyl]guanidine (CID 111044164) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-fluorophenyl)methyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-fluorophenyl)methyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-fluorophenyl)methyl]guanidine is N/C(=N\Cc1cccc(F)c1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-fluorophenyl)methyl]guanidine?
The InChIKey is KDAGZOKLXXZXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2/c18-13-4-1-3-12(9-13)11-20-17(19)21-14-5-6-15-16(10-14)23-8-2-7-22-15/h1,3-6,9-10H,2,7-8,11H2,(H3,19,20,21).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-fluorophenyl)methyl]guanidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-fluorophenyl)methyl]guanidine has a molecular weight of 315.35 g/mol, XLogP of 2.91, 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-[(3-fluorophenyl)methyl]guanidine is sourced from PubChem (CID 111044164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).