2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)guanidine;hydroiodide

C20H24IN5O2 — CID 111843735

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCCc1cn2ccccc2n1.I
InChIInChI=1S/C20H23N5O2.HI/c1-2-21-20(23-12-15-6-7-17-18(11-15)27-14-26-17)22-9-8-16-13-25-10-4-3-5-19(25)24-16;/h3-7,10-11,13H,2,8-9,12,14H2,1H3,(H2,21,22,23);1H
InChIKeyBZWMGNUWINAVSG-UHFFFAOYSA-N
MW493.35 g/mol
LogP2.98
Rot. Bonds6

About 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)guanidine;hydroiodide

2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111843735) has the molecular formula C20H24IN5O2 and a molecular weight of 493.35 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)guanidine;hydroiodide
PubChem CID111843735
Molecular FormulaC20H24IN5O2
Molecular Weight493.35 g/mol
Exact Mass493.10
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCCc1cn2ccccc2n1.I
InChIInChI=1S/C20H23N5O2.HI/c1-2-21-20(23-12-15-6-7-17-18(11-15)27-14-26-17)22-9-8-16-13-25-10-4-3-5-19(25)24-16;/h3-7,10-11,13H,2,8-9,12,14H2,1H3,(H2,21,22,23);1H
InChIKeyBZWMGNUWINAVSG-UHFFFAOYSA-N
XLogP2.98
TPSA72.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.35
LogP ≤ 52.98
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-ethyl-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111850667
1-ethyl-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216606
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111379166
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)guanidine;hydroiodide
CID 111592394
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine
CID 111379205
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine
CID 111226923
1-ethyl-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413118
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970576
1-ethyl-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705670
1-ethyl-2-(2-ethylbutyl)-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)guanidine
CID 111890477
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111380376
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111846182

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)guanidine;hydroiodide (CID 111843735) is 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc2c(c1)OCO2)NCCc1cn2ccccc2n1.I.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)guanidine;hydroiodide?
The InChIKey is BZWMGNUWINAVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2.HI/c1-2-21-20(23-12-15-6-7-17-18(11-15)27-14-26-17)22-9-8-16-13-25-10-4-3-5-19(25)24-16;/h3-7,10-11,13H,2,8-9,12,14H2,1H3,(H2,21,22,23);1H.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)guanidine;hydroiodide?
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 493.35 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111843735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).