1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,3-dihydro-1H-inden-5-ylmethyl)guanidine

C20H23N3O2 — CID 111071256

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,3-dihydro-1H-inden-5-ylmethyl)guanidine
SMILESN/C(=N\Cc1ccc2c(c1)CCC2)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H23N3O2/c21-20(22-13-14-5-6-15-3-1-4-16(15)11-14)23-17-7-8-18-19(12-17)25-10-2-9-24-18/h5-8,11-12H,1-4,9-10,13H2,(H3,21,22,23)
InChIKeyJSMFIRMEHDGWMO-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.26
Rot. Bonds3

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,3-dihydro-1H-inden-5-ylmethyl)guanidine (PubChem CID 111071256) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,3-dihydro-1H-inden-5-ylmethyl)guanidine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,3-dihydro-1H-inden-5-ylmethyl)guanidine
PubChem CID111071256
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,3-dihydro-1H-inden-5-ylmethyl)guanidine
SMILESN/C(=N\Cc1ccc2c(c1)CCC2)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H23N3O2/c21-20(22-13-14-5-6-15-3-1-4-16(15)11-14)23-17-7-8-18-19(12-17)25-10-2-9-24-18/h5-8,11-12H,1-4,9-10,13H2,(H3,21,22,23)
InChIKeyJSMFIRMEHDGWMO-UHFFFAOYSA-N
XLogP3.26
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.26
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-(2,3-dihydro-1H-inden-5-ylmethyl)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-[(4-methylphenyl)methyl]guanidine
CID 111026006
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine;hydroiodide
CID 111087745
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-fluorophenyl)methyl]guanidine
CID 111044164
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 119118555
N-[4-[[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 119118040
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2,6-dimethyl-4-pyridinyl)methyl]guanidine
CID 122101561
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-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine
CID 119148012
2-[(5-bromothiophen-3-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119119354
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111034162
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3,5-dimethylphenyl)guanidine
CID 111071214

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,3-dihydro-1H-inden-5-ylmethyl)guanidine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,3-dihydro-1H-inden-5-ylmethyl)guanidine (CID 111071256) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,3-dihydro-1H-inden-5-ylmethyl)guanidine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,3-dihydro-1H-inden-5-ylmethyl)guanidine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,3-dihydro-1H-inden-5-ylmethyl)guanidine is N/C(=N\Cc1ccc2c(c1)CCC2)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,3-dihydro-1H-inden-5-ylmethyl)guanidine?
The InChIKey is JSMFIRMEHDGWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c21-20(22-13-14-5-6-15-3-1-4-16(15)11-14)23-17-7-8-18-19(12-17)25-10-2-9-24-18/h5-8,11-12H,1-4,9-10,13H2,(H3,21,22,23).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,3-dihydro-1H-inden-5-ylmethyl)guanidine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,3-dihydro-1H-inden-5-ylmethyl)guanidine has a molecular weight of 337.42 g/mol, XLogP of 3.26, 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-(2,3-dihydro-1H-inden-5-ylmethyl)guanidine is sourced from PubChem (CID 111071256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).