2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(diethylamino)propyl]-3-ethylguanidine;hydroiodide

C18H31IN4O2 — CID 111845516

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(diethylamino)propyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCCCN(CC)CC.I
InChIInChI=1S/C18H30N4O2.HI/c1-4-19-18(20-10-7-11-22(5-2)6-3)21-13-15-8-9-16-17(12-15)24-14-23-16;/h8-9,12H,4-7,10-11,13-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyOJANBZFIZZLYKF-UHFFFAOYSA-N
MW462.38 g/mol
LogP2.82
Rot. Bonds9

About 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(diethylamino)propyl]-3-ethylguanidine;hydroiodide

2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(diethylamino)propyl]-3-ethylguanidine;hydroiodide (PubChem CID 111845516) has the molecular formula C18H31IN4O2 and a molecular weight of 462.38 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(diethylamino)propyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(diethylamino)propyl]-3-ethylguanidine;hydroiodide
PubChem CID111845516
Molecular FormulaC18H31IN4O2
Molecular Weight462.38 g/mol
Exact Mass462.15
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(diethylamino)propyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCCCN(CC)CC.I
InChIInChI=1S/C18H30N4O2.HI/c1-4-19-18(20-10-7-11-22(5-2)6-3)21-13-15-8-9-16-17(12-15)24-14-23-16;/h8-9,12H,4-7,10-11,13-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyOJANBZFIZZLYKF-UHFFFAOYSA-N
XLogP2.82
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 111843348
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine
CID 111226923
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide
CID 111845946
2-(1,3-benzodioxol-5-ylmethyl)-1-(2-cyclopropylethyl)-3-ethylguanidine;hydroiodide
CID 111604642
tert-butyl N-[3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111843349
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(diethylamino)propyl]-2-methylguanidine
CID 111379699
2-(1,3-benzodioxol-5-ylmethyl)-1-(2-cyclopropylethyl)-3-ethylguanidine
CID 111604643
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine
CID 111844069
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111846182
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111652099
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111845133
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-methylsulfonylethyl)guanidine
CID 111843519

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(diethylamino)propyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(diethylamino)propyl]-3-ethylguanidine;hydroiodide (CID 111845516) is 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(diethylamino)propyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(diethylamino)propyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(diethylamino)propyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc2c(c1)OCO2)NCCCN(CC)CC.I.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(diethylamino)propyl]-3-ethylguanidine;hydroiodide?
The InChIKey is OJANBZFIZZLYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2.HI/c1-4-19-18(20-10-7-11-22(5-2)6-3)21-13-15-8-9-16-17(12-15)24-14-23-16;/h8-9,12H,4-7,10-11,13-14H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(diethylamino)propyl]-3-ethylguanidine;hydroiodide?
2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(diethylamino)propyl]-3-ethylguanidine;hydroiodide has a molecular weight of 462.38 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(diethylamino)propyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111845516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).