2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine

C14H16BrN3O2 — CID 111848935

IUPAC2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/Cc1cc(Br)c2c(c1)OCO2)NCC
InChIInChI=1S/C14H16BrN3O2/c1-3-5-17-14(16-4-2)18-8-10-6-11(15)13-12(7-10)19-9-20-13/h1,6-7H,4-5,8-9H2,2H3,(H2,16,17,18)
InChIKeyKAZKNHCJWNKHIQ-UHFFFAOYSA-N
MW338.21 g/mol
LogP1.87
Rot. Bonds4

About 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine

2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine (PubChem CID 111848935) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine.

Molecular Properties

Compound Name2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine
PubChem CID111848935
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC Name2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/Cc1cc(Br)c2c(c1)OCO2)NCC
InChIInChI=1S/C14H16BrN3O2/c1-3-5-17-14(16-4-2)18-8-10-6-11(15)13-12(7-10)19-9-20-13/h1,6-7H,4-5,8-9H2,2H3,(H2,16,17,18)
InChIKeyKAZKNHCJWNKHIQ-UHFFFAOYSA-N
XLogP1.87
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 51.87
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 119149243
2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide
CID 110990052
3-[[N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111941560
N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110955308
2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013614
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 119129837
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111849859
2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,1,3,3-tetramethylguanidine
CID 111082367
2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386956
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethyl-3-(oxolan-3-ylmethyl)guanidine
CID 119151001
4-bromo-6-ethyl-1,3-benzodioxole
CID 130065754
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,3-diethylguanidine;hydroiodide
CID 110926830

Frequently Asked Questions

What is the IUPAC name of 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine?
The IUPAC name of 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine (CID 111848935) is 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine.
What is the SMILES notation for 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine?
The canonical SMILES for 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine is C#CCN/C(=N/Cc1cc(Br)c2c(c1)OCO2)NCC.
What is the InChIKey of 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine?
The InChIKey is KAZKNHCJWNKHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-3-5-17-14(16-4-2)18-8-10-6-11(15)13-12(7-10)19-9-20-13/h1,6-7H,4-5,8-9H2,2H3,(H2,16,17,18).
What are the key properties of 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine?
2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine has a molecular weight of 338.21 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine is sourced from PubChem (CID 111848935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).