1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(5-methyl-1H-pyrazol-4-yl)methyl]guanidine

C15H19N5O2 — CID 119148864

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(5-methyl-1H-pyrazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc2c(c1)OCO2)NCc1cn[nH]c1C
InChIInChI=1S/C15H19N5O2/c1-10-12(8-19-20-10)7-18-15(16-2)17-6-11-3-4-13-14(5-11)22-9-21-13/h3-5,8H,6-7,9H2,1-2H3,(H,19,20)(H2,16,17,18)
InChIKeyQDXQKLYZJBVGMX-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.31
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(5-methyl-1H-pyrazol-4-yl)methyl]guanidine

1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(5-methyl-1H-pyrazol-4-yl)methyl]guanidine (PubChem CID 119148864) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(5-methyl-1H-pyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(5-methyl-1H-pyrazol-4-yl)methyl]guanidine
PubChem CID119148864
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(5-methyl-1H-pyrazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc2c(c1)OCO2)NCc1cn[nH]c1C
InChIInChI=1S/C15H19N5O2/c1-10-12(8-19-20-10)7-18-15(16-2)17-6-11-3-4-13-14(5-11)22-9-21-13/h3-5,8H,6-7,9H2,1-2H3,(H,19,20)(H2,16,17,18)
InChIKeyQDXQKLYZJBVGMX-UHFFFAOYSA-N
XLogP1.31
TPSA83.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-[(2,5-dimethylfuran-3-yl)methyl]-2-methylguanidine
CID 111580691
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-methylguanidine;hydroiodide
CID 111843337
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109406562
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-chloroprop-2-enyl)-2-methylguanidine;hydroiodide
CID 119141160
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344708
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111845316
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126620
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111846012
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111843478
4-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111844981
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119131385
1-(1,3-benzodioxol-5-ylmethyl)-3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine
CID 111846323

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(5-methyl-1H-pyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(5-methyl-1H-pyrazol-4-yl)methyl]guanidine (CID 119148864) is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(5-methyl-1H-pyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(5-methyl-1H-pyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(5-methyl-1H-pyrazol-4-yl)methyl]guanidine is C/N=C(/NCc1ccc2c(c1)OCO2)NCc1cn[nH]c1C.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(5-methyl-1H-pyrazol-4-yl)methyl]guanidine?
The InChIKey is QDXQKLYZJBVGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2/c1-10-12(8-19-20-10)7-18-15(16-2)17-6-11-3-4-13-14(5-11)22-9-21-13/h3-5,8H,6-7,9H2,1-2H3,(H,19,20)(H2,16,17,18).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(5-methyl-1H-pyrazol-4-yl)methyl]guanidine?
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(5-methyl-1H-pyrazol-4-yl)methyl]guanidine has a molecular weight of 301.35 g/mol, XLogP of 1.31, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(5-methyl-1H-pyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 119148864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).