1-(1,3-benzodioxol-5-ylmethyl)-3-[(2,5-dimethylfuran-3-yl)methyl]-2-methylguanidine

C17H21N3O3 — CID 111580691

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[(2,5-dimethylfuran-3-yl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc2c(c1)OCO2)NCc1cc(C)oc1C
InChIInChI=1S/C17H21N3O3/c1-11-6-14(12(2)23-11)9-20-17(18-3)19-8-13-4-5-15-16(7-13)22-10-21-15/h4-7H,8-10H2,1-3H3,(H2,18,19,20)
InChIKeyZLFMAFQUBAMTFH-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.49
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2,5-dimethylfuran-3-yl)methyl]-2-methylguanidine

1-(1,3-benzodioxol-5-ylmethyl)-3-[(2,5-dimethylfuran-3-yl)methyl]-2-methylguanidine (PubChem CID 111580691) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2,5-dimethylfuran-3-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(2,5-dimethylfuran-3-yl)methyl]-2-methylguanidine
PubChem CID111580691
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(2,5-dimethylfuran-3-yl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc2c(c1)OCO2)NCc1cc(C)oc1C
InChIInChI=1S/C17H21N3O3/c1-11-6-14(12(2)23-11)9-20-17(18-3)19-8-13-4-5-15-16(7-13)22-10-21-15/h4-7H,8-10H2,1-3H3,(H2,18,19,20)
InChIKeyZLFMAFQUBAMTFH-UHFFFAOYSA-N
XLogP2.49
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.49
H-Bond Donors ≤ 52
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-ethyl-2-methylguanidine;hydroiodide
CID 111843337
1-(1,3-benzodioxol-5-ylmethyl)-3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine
CID 111846323
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(5-methyl-1H-pyrazol-4-yl)methyl]guanidine
CID 119148864
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-chloroprop-2-enyl)-2-methylguanidine;hydroiodide
CID 119141160
1-[(2,5-dimethylfuran-3-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111580780
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344708
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126620
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119131385
4-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111844981
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2-bromo-5-fluorophenyl)methyl]-2-methylguanidine
CID 111843362
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603496
1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-bromo-2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111844189

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2,5-dimethylfuran-3-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2,5-dimethylfuran-3-yl)methyl]-2-methylguanidine (CID 111580691) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2,5-dimethylfuran-3-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2,5-dimethylfuran-3-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2,5-dimethylfuran-3-yl)methyl]-2-methylguanidine is C/N=C(/NCc1ccc2c(c1)OCO2)NCc1cc(C)oc1C.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2,5-dimethylfuran-3-yl)methyl]-2-methylguanidine?
The InChIKey is ZLFMAFQUBAMTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-11-6-14(12(2)23-11)9-20-17(18-3)19-8-13-4-5-15-16(7-13)22-10-21-15/h4-7H,8-10H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2,5-dimethylfuran-3-yl)methyl]-2-methylguanidine?
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2,5-dimethylfuran-3-yl)methyl]-2-methylguanidine has a molecular weight of 315.37 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2,5-dimethylfuran-3-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111580691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).