1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide

C19H32IN5O2 — CID 111829922

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1CN(C)CCN1C)NCC1COc2ccccc2O1.I
InChIInChI=1S/C19H31N5O2.HI/c1-4-20-19(21-11-15-13-23(2)9-10-24(15)3)22-12-16-14-25-17-7-5-6-8-18(17)26-16;/h5-8,15-16H,4,9-14H2,1-3H3,(H2,20,21,22);1H
InChIKeySHCJRJDBFIKTBT-UHFFFAOYSA-N
MW489.40 g/mol
LogP1.25
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111829922) has the molecular formula C19H32IN5O2 and a molecular weight of 489.40 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID111829922
Molecular FormulaC19H32IN5O2
Molecular Weight489.40 g/mol
Exact Mass489.16
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1CN(C)CCN1C)NCC1COc2ccccc2O1.I
InChIInChI=1S/C19H31N5O2.HI/c1-4-20-19(21-11-15-13-23(2)9-10-24(15)3)22-12-16-14-25-17-7-5-6-8-18(17)26-16;/h5-8,15-16H,4,9-14H2,1-3H3,(H2,20,21,22);1H
InChIKeySHCJRJDBFIKTBT-UHFFFAOYSA-N
XLogP1.25
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 51.25
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-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111270889
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111218124
2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine
CID 111827545
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111270836
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111271046
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111266924
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111271049
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide
CID 111270102
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111271136
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111270790
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine
CID 111799630
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111270571

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide (CID 111829922) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CC1CN(C)CCN1C)NCC1COc2ccccc2O1.I.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is SHCJRJDBFIKTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2.HI/c1-4-20-19(21-11-15-13-23(2)9-10-24(15)3)22-12-16-14-25-17-7-5-6-8-18(17)26-16;/h5-8,15-16H,4,9-14H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide?
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 489.40 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111829922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).