1-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(5-methylimidazol-1-yl)propyl]guanidine

C17H20N6O2 — CID 25054713

IUPAC1-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(5-methylimidazol-1-yl)propyl]guanidine
SMILESCc1cncn1CCC/N=C(\NC#N)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H20N6O2/c1-13-10-19-12-23(13)6-2-5-20-17(21-11-18)22-14-3-4-15-16(9-14)25-8-7-24-15/h3-4,9-10,12H,2,5-8H2,1H3,(H2,20,21,22)
InChIKeyMTVNYDIMGJIWEF-UHFFFAOYSA-N
MW340.39 g/mol
LogP1.89
Rot. Bonds5

About 1-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(5-methylimidazol-1-yl)propyl]guanidine

1-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(5-methylimidazol-1-yl)propyl]guanidine (PubChem CID 25054713) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is 1-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(5-methylimidazol-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(5-methylimidazol-1-yl)propyl]guanidine
PubChem CID25054713
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Name1-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(5-methylimidazol-1-yl)propyl]guanidine
SMILESCc1cncn1CCC/N=C(\NC#N)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H20N6O2/c1-13-10-19-12-23(13)6-2-5-20-17(21-11-18)22-14-3-4-15-16(9-14)25-8-7-24-15/h3-4,9-10,12H,2,5-8H2,1H3,(H2,20,21,22)
InChIKeyMTVNYDIMGJIWEF-UHFFFAOYSA-N
XLogP1.89
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(5-methylimidazol-1-yl)propyl]guanidine?
The IUPAC name of 1-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(5-methylimidazol-1-yl)propyl]guanidine (CID 25054713) is 1-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(5-methylimidazol-1-yl)propyl]guanidine.
What is the SMILES notation for 1-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(5-methylimidazol-1-yl)propyl]guanidine?
The canonical SMILES for 1-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(5-methylimidazol-1-yl)propyl]guanidine is Cc1cncn1CCC/N=C(\NC#N)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(5-methylimidazol-1-yl)propyl]guanidine?
The InChIKey is MTVNYDIMGJIWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2/c1-13-10-19-12-23(13)6-2-5-20-17(21-11-18)22-14-3-4-15-16(9-14)25-8-7-24-15/h3-4,9-10,12H,2,5-8H2,1H3,(H2,20,21,22).
What are the key properties of 1-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(5-methylimidazol-1-yl)propyl]guanidine?
1-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(5-methylimidazol-1-yl)propyl]guanidine has a molecular weight of 340.39 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(5-methylimidazol-1-yl)propyl]guanidine is sourced from PubChem (CID 25054713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).