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

C18H29IN4O2 — CID 111056891

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
SMILESCC1CCCN(CC/N=C(\N)Nc2ccc3c(c2)OCCCO3)C1.I
InChIInChI=1S/C18H28N4O2.HI/c1-14-4-2-8-22(13-14)9-7-20-18(19)21-15-5-6-16-17(12-15)24-11-3-10-23-16;/h5-6,12,14H,2-4,7-11,13H2,1H3,(H3,19,20,21);1H
InChIKeyMLRQGEBZGMJVOM-UHFFFAOYSA-N
MW460.36 g/mol
LogP2.92
Rot. Bonds4

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 111056891) 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-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
PubChem CID111056891
Molecular FormulaC18H29IN4O2
Molecular Weight460.36 g/mol
Exact Mass460.13
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
SMILESCC1CCCN(CC/N=C(\N)Nc2ccc3c(c2)OCCCO3)C1.I
InChIInChI=1S/C18H28N4O2.HI/c1-14-4-2-8-22(13-14)9-7-20-18(19)21-15-5-6-16-17(12-15)24-11-3-10-23-16;/h5-6,12,14H,2-4,7-11,13H2,1H3,(H3,19,20,21);1H
InChIKeyMLRQGEBZGMJVOM-UHFFFAOYSA-N
XLogP2.92
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 ≤ 52.92
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-(3-methylpiperidin-1-yl)ethyl]guanidine
CID 111056892
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-(3,6-dihydro-2H-pyridin-1-yl)ethyl]guanidine;hydroiodide
CID 120662923
1-(3,5-dimethylphenyl)-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111056835
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111022579
1-(4-ethylphenyl)-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111056937
2-[2-(3-methylpiperidin-1-yl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111056886
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]guanidine
CID 111088815
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-(1,3-dioxoisoindol-2-yl)ethyl]guanidine;hydroiodide
CID 119119811
2-(3-cyclopropylpropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111816702
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111074706

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide (CID 111056891) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide is CC1CCCN(CC/N=C(\N)Nc2ccc3c(c2)OCCCO3)C1.I.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
The InChIKey is MLRQGEBZGMJVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2.HI/c1-14-4-2-8-22(13-14)9-7-20-18(19)21-15-5-6-16-17(12-15)24-11-3-10-23-16;/h5-6,12,14H,2-4,7-11,13H2,1H3,(H3,19,20,21);1H.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 460.36 g/mol, XLogP of 2.92, 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-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111056891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).