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

C19H22IN5O2 — CID 119118210

IUPAC2-[2-(benzimidazol-1-yl)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
SMILESI.N/C(=N\CCn1cnc2ccccc21)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H21N5O2.HI/c20-19(21-8-9-24-13-22-15-4-1-2-5-16(15)24)23-14-6-7-17-18(12-14)26-11-3-10-25-17;/h1-2,4-7,12-13H,3,8-11H2,(H3,20,21,23);1H
InChIKeyYYQBISIRXQYTNS-UHFFFAOYSA-N
MW479.32 g/mol
LogP3.24
Rot. Bonds4

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

2-[2-(benzimidazol-1-yl)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide (PubChem CID 119118210) has the molecular formula C19H22IN5O2 and a molecular weight of 479.32 g/mol. Its IUPAC name is 2-[2-(benzimidazol-1-yl)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(benzimidazol-1-yl)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
PubChem CID119118210
Molecular FormulaC19H22IN5O2
Molecular Weight479.32 g/mol
Exact Mass479.08
IUPAC Name2-[2-(benzimidazol-1-yl)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
SMILESI.N/C(=N\CCn1cnc2ccccc21)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H21N5O2.HI/c20-19(21-8-9-24-13-22-15-4-1-2-5-16(15)24)23-14-6-7-17-18(12-14)26-11-3-10-25-17;/h1-2,4-7,12-13H,3,8-11H2,(H3,20,21,23);1H
InChIKeyYYQBISIRXQYTNS-UHFFFAOYSA-N
XLogP3.24
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.32
LogP ≤ 53.24
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]guanidine;hydroiodide
CID 119119811
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 119119806
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 119117561
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyrazol-1-ylethyl)guanidine
CID 119119807
2-[3-(benzimidazol-1-yl)propyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111032862
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-piperidin-1-ylethyl)guanidine
CID 119117746
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]guanidine
CID 119159429
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111024734
2-[3-(benzimidazol-1-yl)propyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111032850
2-[2-(benzimidazol-1-yl)ethyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine
CID 119140734
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111022579
N-[2-(benzimidazol-1-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 47069226

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzimidazol-1-yl)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(benzimidazol-1-yl)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide (CID 119118210) is 2-[2-(benzimidazol-1-yl)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(benzimidazol-1-yl)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(benzimidazol-1-yl)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide is I.N/C(=N\CCn1cnc2ccccc21)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[2-(benzimidazol-1-yl)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide?
The InChIKey is YYQBISIRXQYTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2.HI/c20-19(21-8-9-24-13-22-15-4-1-2-5-16(15)24)23-14-6-7-17-18(12-14)26-11-3-10-25-17;/h1-2,4-7,12-13H,3,8-11H2,(H3,20,21,23);1H.
What are the key properties of 2-[2-(benzimidazol-1-yl)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide?
2-[2-(benzimidazol-1-yl)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide has a molecular weight of 479.32 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzimidazol-1-yl)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide is sourced from PubChem (CID 119118210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).