1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-3-prop-2-enylguanidine

C15H20ClN3O2 — CID 110980747

IUPAC1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C15H20ClN3O2/c1-3-5-18-15(17-2)19-6-4-11-9-12(16)14-13(10-11)20-7-8-21-14/h3,9-10H,1,4-8H2,2H3,(H2,17,18,19)
InChIKeyQMRWKHYWFQGCGE-UHFFFAOYSA-N
MW309.80 g/mol
LogP2.00
Rot. Bonds5

About 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-3-prop-2-enylguanidine

1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-3-prop-2-enylguanidine (PubChem CID 110980747) has the molecular formula C15H20ClN3O2 and a molecular weight of 309.80 g/mol. Its IUPAC name is 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-3-prop-2-enylguanidine
PubChem CID110980747
Molecular FormulaC15H20ClN3O2
Molecular Weight309.80 g/mol
Exact Mass309.12
IUPAC Name1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C15H20ClN3O2/c1-3-5-18-15(17-2)19-6-4-11-9-12(16)14-13(10-11)20-7-8-21-14/h3,9-10H,1,4-8H2,2H3,(H2,17,18,19)
InChIKeyQMRWKHYWFQGCGE-UHFFFAOYSA-N
XLogP2.00
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111852257
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-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 119149259
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]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111278943
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 110980474
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111201226
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376263
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
3-[2-[[N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631788
3-[2-[[N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111631787
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585150

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-3-prop-2-enylguanidine?
The IUPAC name of 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-3-prop-2-enylguanidine (CID 110980747) is 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-3-prop-2-enylguanidine.
What is the SMILES notation for 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-3-prop-2-enylguanidine?
The canonical SMILES for 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-3-prop-2-enylguanidine is C=CCN/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]-2-methyl-3-prop-2-enylguanidine?
The InChIKey is QMRWKHYWFQGCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O2/c1-3-5-18-15(17-2)19-6-4-11-9-12(16)14-13(10-11)20-7-8-21-14/h3,9-10H,1,4-8H2,2H3,(H2,17,18,19).
What are the key properties of 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-3-prop-2-enylguanidine?
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-3-prop-2-enylguanidine has a molecular weight of 309.80 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 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]-2-methyl-3-prop-2-enylguanidine is sourced from PubChem (CID 110980747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).