1-(1,3-benzodioxol-5-ylmethyl)-3-(1H-indol-2-ylmethyl)-2-methylguanidine

C19H20N4O2 — CID 111844765

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(1H-indol-2-ylmethyl)-2-methylguanidine
SMILESC/N=C(\NCc1ccc2c(c1)OCO2)NCc1cc2ccccc2[nH]1
InChIInChI=1S/C19H20N4O2/c1-20-19(21-10-13-6-7-17-18(8-13)25-12-24-17)22-11-15-9-14-4-2-3-5-16(14)23-15/h2-9,23H,10-12H2,1H3,(H2,20,21,22)
InChIKeyLUFMZHBLLYKXLU-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.76
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(1H-indol-2-ylmethyl)-2-methylguanidine

1-(1,3-benzodioxol-5-ylmethyl)-3-(1H-indol-2-ylmethyl)-2-methylguanidine (PubChem CID 111844765) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(1H-indol-2-ylmethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(1H-indol-2-ylmethyl)-2-methylguanidine
PubChem CID111844765
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(1H-indol-2-ylmethyl)-2-methylguanidine
SMILESC/N=C(\NCc1ccc2c(c1)OCO2)NCc1cc2ccccc2[nH]1
InChIInChI=1S/C19H20N4O2/c1-20-19(21-10-13-6-7-17-18(8-13)25-12-24-17)22-11-15-9-14-4-2-3-5-16(14)23-15/h2-9,23H,10-12H2,1H3,(H2,20,21,22)
InChIKeyLUFMZHBLLYKXLU-UHFFFAOYSA-N
XLogP2.76
TPSA70.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-(1,3-benzodioxol-5-ylmethyl)-3-(1H-indol-2-ylmethyl)-2-methylguanidine 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-(1H-indol-2-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111421271
1-[(3-fluorophenyl)methyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 111877154
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-methylguanidine;hydroiodide
CID 111843337
1-(1H-indol-2-ylmethyl)-2,3-dimethylguanidine
CID 47091801
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111846086
1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111136371
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-benzyl-2-methylguanidine
CID 110954420
1-[(2-fluorophenyl)methyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 111265302
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 111844240
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 111843752
1-(1H-indol-2-ylmethyl)-3-(3-methoxypropyl)-2-methylguanidine
CID 110974245
2-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-benzylacetamide;hydroiodide
CID 111845784

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(1H-indol-2-ylmethyl)-2-methylguanidine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(1H-indol-2-ylmethyl)-2-methylguanidine (CID 111844765) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(1H-indol-2-ylmethyl)-2-methylguanidine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(1H-indol-2-ylmethyl)-2-methylguanidine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(1H-indol-2-ylmethyl)-2-methylguanidine is C/N=C(\NCc1ccc2c(c1)OCO2)NCc1cc2ccccc2[nH]1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(1H-indol-2-ylmethyl)-2-methylguanidine?
The InChIKey is LUFMZHBLLYKXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-20-19(21-10-13-6-7-17-18(8-13)25-12-24-17)22-11-15-9-14-4-2-3-5-16(14)23-15/h2-9,23H,10-12H2,1H3,(H2,20,21,22).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(1H-indol-2-ylmethyl)-2-methylguanidine?
1-(1,3-benzodioxol-5-ylmethyl)-3-(1H-indol-2-ylmethyl)-2-methylguanidine has a molecular weight of 336.40 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(1H-indol-2-ylmethyl)-2-methylguanidine is sourced from PubChem (CID 111844765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).