1-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide

C24H33IN4O3 — CID 111367922

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CC(O)CN1CCc2ccccc2C1)N(C)Cc1ccc2c(c1)OCO2.I
InChIInChI=1S/C24H32N4O3.HI/c1-3-25-24(27(2)14-18-8-9-22-23(12-18)31-17-30-22)26-13-21(29)16-28-11-10-19-6-4-5-7-20(19)15-28;/h4-9,12,21,29H,3,10-11,13-17H2,1-2H3,(H,25,26);1H
InChIKeyVKOZLXAWADZWTD-UHFFFAOYSA-N
MW552.46 g/mol
LogP2.85
Rot. Bonds7

About 1-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide

1-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide (PubChem CID 111367922) has the molecular formula C24H33IN4O3 and a molecular weight of 552.46 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide
PubChem CID111367922
Molecular FormulaC24H33IN4O3
Molecular Weight552.46 g/mol
Exact Mass552.16
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CC(O)CN1CCc2ccccc2C1)N(C)Cc1ccc2c(c1)OCO2.I
InChIInChI=1S/C24H32N4O3.HI/c1-3-25-24(27(2)14-18-8-9-22-23(12-18)31-17-30-22)26-13-21(29)16-28-11-10-19-6-4-5-7-20(19)15-28;/h4-9,12,21,29H,3,10-11,13-17H2,1-2H3,(H,25,26);1H
InChIKeyVKOZLXAWADZWTD-UHFFFAOYSA-N
XLogP2.85
TPSA69.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.46
LogP ≤ 52.85
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'}

Analyze 1-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butyl-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-1-methylguanidine
CID 111158739
2-(1,3-benzodioxol-5-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide
CID 123282403
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-1-methylguanidine
CID 111991603
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-methylguanidine
CID 111982039
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methylguanidine;hydroiodide
CID 111319939
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methylguanidine
CID 111367931
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111331083
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-prop-2-enylguanidine
CID 110980229
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418798
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 110939714
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]urea
CID 51961727
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 111367860

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide (CID 111367922) is 1-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide is CCN/C(=N\CC(O)CN1CCc2ccccc2C1)N(C)Cc1ccc2c(c1)OCO2.I.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide?
The InChIKey is VKOZLXAWADZWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3.HI/c1-3-25-24(27(2)14-18-8-9-22-23(12-18)31-17-30-22)26-13-21(29)16-28-11-10-19-6-4-5-7-20(19)15-28;/h4-9,12,21,29H,3,10-11,13-17H2,1-2H3,(H,25,26);1H.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide?
1-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide has a molecular weight of 552.46 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111367922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).