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

C16H16F3N5O2 — CID 122097458

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine
SMILESN/C(=N\Cc1ncc(C(F)(F)F)cn1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H16F3N5O2/c17-16(18,19)10-7-21-14(22-8-10)9-23-15(20)24-11-2-3-12-13(6-11)26-5-1-4-25-12/h2-3,6-8H,1,4-5,9H2,(H3,20,23,24)
InChIKeyOXPYTSTWFDHMJG-UHFFFAOYSA-N
MW367.33 g/mol
LogP2.58
Rot. Bonds3

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine (PubChem CID 122097458) has the molecular formula C16H16F3N5O2 and a molecular weight of 367.33 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine
PubChem CID122097458
Molecular FormulaC16H16F3N5O2
Molecular Weight367.33 g/mol
Exact Mass367.13
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine
SMILESN/C(=N\Cc1ncc(C(F)(F)F)cn1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H16F3N5O2/c17-16(18,19)10-7-21-14(22-8-10)9-23-15(20)24-11-2-3-12-13(6-11)26-5-1-4-25-12/h2-3,6-8H,1,4-5,9H2,(H3,20,23,24)
InChIKeyOXPYTSTWFDHMJG-UHFFFAOYSA-N
XLogP2.58
TPSA94.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[5-(trifluoromethyl)pyrimidin-2-yl]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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(5-fluoro-2-pyridinyl)methyl]guanidine
CID 119164288
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111050422
2-(3-cyclopropylpropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111816702
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111802423
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-fluorophenyl)methyl]guanidine
CID 111044164
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-(isoquinolin-1-ylmethyl)guanidine;hydroiodide
CID 111039359
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[1-(trifluoromethyl)cyclobutyl]methyl]guanidine
CID 120973503
2-(2,2-difluoroethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119151910
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-[(5,6-dimethyl-2-pyridinyl)methyl]guanidine
CID 122098649

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine (CID 122097458) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine is N/C(=N\Cc1ncc(C(F)(F)F)cn1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine?
The InChIKey is OXPYTSTWFDHMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O2/c17-16(18,19)10-7-21-14(22-8-10)9-23-15(20)24-11-2-3-12-13(6-11)26-5-1-4-25-12/h2-3,6-8H,1,4-5,9H2,(H3,20,23,24).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine has a molecular weight of 367.33 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine is sourced from PubChem (CID 122097458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).