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

C17H23N5O2 — CID 111845431

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
SMILESC/N=C(\NCCCc1cnn(C)c1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H23N5O2/c1-18-17(19-7-3-4-14-10-21-22(2)11-14)20-9-13-5-6-15-16(8-13)24-12-23-15/h5-6,8,10-11H,3-4,7,9,12H2,1-2H3,(H2,18,19,20)
InChIKeyBOJXTKVQPDAVNK-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.45
Rot. Bonds6

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

1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine (PubChem CID 111845431) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
PubChem CID111845431
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
SMILESC/N=C(\NCCCc1cnn(C)c1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H23N5O2/c1-18-17(19-7-3-4-14-10-21-22(2)11-14)20-9-13-5-6-15-16(8-13)24-12-23-15/h5-6,8,10-11H,3-4,7,9,12H2,1-2H3,(H2,18,19,20)
InChIKeyBOJXTKVQPDAVNK-UHFFFAOYSA-N
XLogP1.45
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111843478
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 111843594
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111846182
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111182770
N,N-dimethyl-4-[[[N'-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111873948
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111902381
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111843675
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 111381164
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119131385
2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549251
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111197406
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111379294

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine (CID 111845431) is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine is C/N=C(\NCCCc1cnn(C)c1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine?
The InChIKey is BOJXTKVQPDAVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-18-17(19-7-3-4-14-10-21-22(2)11-14)20-9-13-5-6-15-16(8-13)24-12-23-15/h5-6,8,10-11H,3-4,7,9,12H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine?
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine has a molecular weight of 329.40 g/mol, XLogP of 1.45, 6 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-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine is sourced from PubChem (CID 111845431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).