1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide

C17H21IN4O2 — CID 111024734

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESI.N/C(=N\CCc1ccccn1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H20N4O2.HI/c18-17(20-9-7-13-4-1-2-8-19-13)21-14-5-6-15-16(12-14)23-11-3-10-22-15;/h1-2,4-6,8,12H,3,7,9-11H2,(H3,18,20,21);1H
InChIKeyWOZHFFLSRVGJRA-UHFFFAOYSA-N
MW440.29 g/mol
LogP2.83
Rot. Bonds4

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111024734) has the molecular formula C17H21IN4O2 and a molecular weight of 440.29 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
PubChem CID111024734
Molecular FormulaC17H21IN4O2
Molecular Weight440.29 g/mol
Exact Mass440.07
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESI.N/C(=N\CCc1ccccn1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H20N4O2.HI/c18-17(20-9-7-13-4-1-2-8-19-13)21-14-5-6-15-16(12-14)23-11-3-10-22-15;/h1-2,4-6,8,12H,3,7,9-11H2,(H3,18,20,21);1H
InChIKeyWOZHFFLSRVGJRA-UHFFFAOYSA-N
XLogP2.83
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.29
LogP ≤ 52.83
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'}

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Related Compounds

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-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111031529
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-ethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111100175
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-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 119119806
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
CID 111802514
1-phenyl-2-(2-pyridin-2-ylethyl)guanidine
CID 62363835
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111022579
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111802423
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyrazol-1-ylethyl)guanidine
CID 119119807
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenoxy)ethyl]guanidine;hydroiodide
CID 119117214
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide
CID 111039359

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111024734) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide is I.N/C(=N\CCc1ccccn1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The InChIKey is WOZHFFLSRVGJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2.HI/c18-17(20-9-7-13-4-1-2-8-19-13)21-14-5-6-15-16(12-14)23-11-3-10-22-15;/h1-2,4-6,8,12H,3,7,9-11H2,(H3,18,20,21);1H.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 440.29 g/mol, XLogP of 2.83, 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-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111024734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).