1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine

C18H25ClN6O2 — CID 111698893

IUPAC1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
SMILESCCc1nncn1CCN/C(=N\C)NCCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C18H25ClN6O2/c1-3-16-24-23-12-25(16)7-6-22-18(20-2)21-5-4-13-10-14(19)17-15(11-13)26-8-9-27-17/h10-12H,3-9H2,1-2H3,(H2,20,21,22)
InChIKeyCQFFXVBWDAGWTM-UHFFFAOYSA-N
MW392.89 g/mol
LogP1.67
Rot. Bonds7

About 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine

1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine (PubChem CID 111698893) has the molecular formula C18H25ClN6O2 and a molecular weight of 392.89 g/mol. Its IUPAC name is 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
PubChem CID111698893
Molecular FormulaC18H25ClN6O2
Molecular Weight392.89 g/mol
Exact Mass392.17
IUPAC Name1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
SMILESCCc1nncn1CCN/C(=N\C)NCCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C18H25ClN6O2/c1-3-16-24-23-12-25(16)7-6-22-18(20-2)21-5-4-13-10-14(19)17-15(11-13)26-8-9-27-17/h10-12H,3-9H2,1-2H3,(H2,20,21,22)
InChIKeyCQFFXVBWDAGWTM-UHFFFAOYSA-N
XLogP1.67
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111518571
1-[2-(3,5-difluorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111698763
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111278943
1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111700448
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-3-prop-2-enylguanidine
CID 110980747
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111852257
1-[2-(4-tert-butylphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111700641
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111699284
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111511876
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111231789
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192291
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111314134

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine (CID 111698893) is 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine is CCc1nncn1CCN/C(=N\C)NCCc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine?
The InChIKey is CQFFXVBWDAGWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN6O2/c1-3-16-24-23-12-25(16)7-6-22-18(20-2)21-5-4-13-10-14(19)17-15(11-13)26-8-9-27-17/h10-12H,3-9H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine?
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine has a molecular weight of 392.89 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111698893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).