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

C18H29IN4O2 — CID 111803497

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-ethylpiperidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN1CCCCC1C/N=C(\N)Nc1ccc2c(c1)OCCCO2.I
InChIInChI=1S/C18H28N4O2.HI/c1-2-22-9-4-3-6-15(22)13-20-18(19)21-14-7-8-16-17(12-14)24-11-5-10-23-16;/h7-8,12,15H,2-6,9-11,13H2,1H3,(H3,19,20,21);1H
InChIKeyMSWTYSXOCBFFGH-UHFFFAOYSA-N
MW460.36 g/mol
LogP3.07
Rot. Bonds4

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-ethylpiperidin-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111803497) has the molecular formula C18H29IN4O2 and a molecular weight of 460.36 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-ethylpiperidin-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-ethylpiperidin-2-yl)methyl]guanidine;hydroiodide
PubChem CID111803497
Molecular FormulaC18H29IN4O2
Molecular Weight460.36 g/mol
Exact Mass460.13
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-ethylpiperidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN1CCCCC1C/N=C(\N)Nc1ccc2c(c1)OCCCO2.I
InChIInChI=1S/C18H28N4O2.HI/c1-2-22-9-4-3-6-15(22)13-20-18(19)21-14-7-8-16-17(12-14)24-11-5-10-23-16;/h7-8,12,15H,2-6,9-11,13H2,1H3,(H3,19,20,21);1H
InChIKeyMSWTYSXOCBFFGH-UHFFFAOYSA-N
XLogP3.07
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.36
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-ethylpiperidin-2-yl)methyl]guanidine;hydroiodide 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-[(1-benzylpyrrolidin-2-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111813559
1-(4-ethylphenyl)-2-[(1-ethylpiperidin-2-yl)methyl]guanidine
CID 111803478
2-[(1-ethylpiperidin-2-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111803513
1-(3,5-dimethylphenyl)-2-[(1-ethylpiperidin-2-yl)methyl]guanidine
CID 111803508
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methoxycyclohexyl)methyl]guanidine;hydroiodide
CID 119148514
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-phenylguanidine;hydroiodide
CID 110912442
2-(2-cyclohexyloxyethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119120195
2-[(1-ethylpiperidin-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111803487
2-(3-cyclopentyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111090032
2-(3-cyclohexyloxypropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111035522
2-(2-bicyclo[2.2.1]heptanylmethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119120737
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-piperidin-1-ylethyl)guanidine
CID 119117746

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-ethylpiperidin-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-ethylpiperidin-2-yl)methyl]guanidine;hydroiodide (CID 111803497) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-ethylpiperidin-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-ethylpiperidin-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-ethylpiperidin-2-yl)methyl]guanidine;hydroiodide is CCN1CCCCC1C/N=C(\N)Nc1ccc2c(c1)OCCCO2.I.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-ethylpiperidin-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is MSWTYSXOCBFFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2.HI/c1-2-22-9-4-3-6-15(22)13-20-18(19)21-14-7-8-16-17(12-14)24-11-5-10-23-16;/h7-8,12,15H,2-6,9-11,13H2,1H3,(H3,19,20,21);1H.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-ethylpiperidin-2-yl)methyl]guanidine;hydroiodide?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-ethylpiperidin-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 460.36 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 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-ethylpiperidin-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111803497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).