1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide

C17H22IN3O3S — CID 111823860

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCC(O)(C/N=C(\N)Nc1ccc2c(c1)OCCCO2)c1cccs1.I
InChIInChI=1S/C17H21N3O3S.HI/c1-17(21,15-4-2-9-24-15)11-19-16(18)20-12-5-6-13-14(10-12)23-8-3-7-22-13;/h2,4-6,9-10,21H,3,7-8,11H2,1H3,(H3,18,19,20);1H
InChIKeyZYRQXDAGRPPHKZ-UHFFFAOYSA-N
MW475.35 g/mol
LogP3.16
Rot. Bonds4

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 111823860) has the molecular formula C17H22IN3O3S and a molecular weight of 475.35 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
PubChem CID111823860
Molecular FormulaC17H22IN3O3S
Molecular Weight475.35 g/mol
Exact Mass475.04
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCC(O)(C/N=C(\N)Nc1ccc2c(c1)OCCCO2)c1cccs1.I
InChIInChI=1S/C17H21N3O3S.HI/c1-17(21,15-4-2-9-24-15)11-19-16(18)20-12-5-6-13-14(10-12)23-8-3-7-22-13;/h2,4-6,9-10,21H,3,7-8,11H2,1H3,(H3,18,19,20);1H
InChIKeyZYRQXDAGRPPHKZ-UHFFFAOYSA-N
XLogP3.16
TPSA89.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.35
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-phenylguanidine;hydroiodide
CID 111444563
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(dimethylamino)-2-thiophen-2-ylethyl]guanidine
CID 111028222
2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111823846
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-methoxyethyl)guanidine;hydroiodide
CID 111022579
2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119163490
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-[(E)-pent-3-enyl]guanidine;hydroiodide
CID 111813717
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111077348
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-[2-(1,3-thiazol-2-yl)ethyl]guanidine
CID 119119915
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylpyrrol-2-yl)methyl]guanidine;hydroiodide
CID 119146691

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 111823860) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide is CC(O)(C/N=C(\N)Nc1ccc2c(c1)OCCCO2)c1cccs1.I.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The InChIKey is ZYRQXDAGRPPHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S.HI/c1-17(21,15-4-2-9-24-15)11-19-16(18)20-12-5-6-13-14(10-12)23-8-3-7-22-13;/h2,4-6,9-10,21H,3,7-8,11H2,1H3,(H3,18,19,20);1H.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 475.35 g/mol, XLogP of 3.16, 4 rotatable bonds, 3 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-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111823860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).