1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-hydroxy-2-phenylpropyl)guanidine

C19H23N3O3 — CID 111799976

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-hydroxy-2-phenylpropyl)guanidine
SMILESN/C(=N\CC(CO)c1ccccc1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H23N3O3/c20-19(21-12-15(13-23)14-5-2-1-3-6-14)22-16-7-8-17-18(11-16)25-10-4-9-24-17/h1-3,5-8,11,15,23H,4,9-10,12-13H2,(H3,20,21,22)
InChIKeyGCKVRNHZBMBCJI-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.35
Rot. Bonds5

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-hydroxy-2-phenylpropyl)guanidine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-hydroxy-2-phenylpropyl)guanidine (PubChem CID 111799976) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-hydroxy-2-phenylpropyl)guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-hydroxy-2-phenylpropyl)guanidine
PubChem CID111799976
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-hydroxy-2-phenylpropyl)guanidine
SMILESN/C(=N\CC(CO)c1ccccc1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H23N3O3/c20-19(21-12-15(13-23)14-5-2-1-3-6-14)22-16-7-8-17-18(11-16)25-10-4-9-24-17/h1-3,5-8,11,15,23H,4,9-10,12-13H2,(H3,20,21,22)
InChIKeyGCKVRNHZBMBCJI-UHFFFAOYSA-N
XLogP2.35
TPSA89.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.35
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'}

Analyze 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-hydroxy-2-phenylpropyl)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-(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-phenylsulfanylethyl)guanidine
CID 111033104
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]guanidine
CID 111076405
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 119148332
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(dimethylamino)-3-phenylpropyl]guanidine
CID 111029292
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111801086
2-[2-[benzyl(methyl)amino]propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111810319
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-methyl-2-(1-phenylethylamino)propyl]guanidine
CID 111803961
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111077348
2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111054554
2-(3-hydroxy-2-phenylpropyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111799934
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(dimethylamino)-2-thiophen-2-ylethyl]guanidine
CID 111028222

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-hydroxy-2-phenylpropyl)guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-hydroxy-2-phenylpropyl)guanidine (CID 111799976) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-hydroxy-2-phenylpropyl)guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-hydroxy-2-phenylpropyl)guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-hydroxy-2-phenylpropyl)guanidine is N/C(=N\CC(CO)c1ccccc1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-hydroxy-2-phenylpropyl)guanidine?
The InChIKey is GCKVRNHZBMBCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c20-19(21-12-15(13-23)14-5-2-1-3-6-14)22-16-7-8-17-18(11-16)25-10-4-9-24-17/h1-3,5-8,11,15,23H,4,9-10,12-13H2,(H3,20,21,22).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-hydroxy-2-phenylpropyl)guanidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-hydroxy-2-phenylpropyl)guanidine has a molecular weight of 341.41 g/mol, XLogP of 2.35, 5 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-(3-hydroxy-2-phenylpropyl)guanidine is sourced from PubChem (CID 111799976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).