2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethyl-3-(oxolan-3-ylmethyl)guanidine

C17H24BrN3O3 — CID 119151001

IUPAC2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethyl-3-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cc(Br)c2c(c1)OCCO2)NCC1CCOC1
InChIInChI=1S/C17H24BrN3O3/c1-2-19-17(20-9-12-3-4-22-11-12)21-10-13-7-14(18)16-15(8-13)23-5-6-24-16/h7-8,12H,2-6,9-11H2,1H3,(H2,19,20,21)
InChIKeyPPJHJVZQLHVXJU-UHFFFAOYSA-N
MW398.30 g/mol
LogP2.31
Rot. Bonds5

About 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethyl-3-(oxolan-3-ylmethyl)guanidine

2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethyl-3-(oxolan-3-ylmethyl)guanidine (PubChem CID 119151001) has the molecular formula C17H24BrN3O3 and a molecular weight of 398.30 g/mol. Its IUPAC name is 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethyl-3-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethyl-3-(oxolan-3-ylmethyl)guanidine
PubChem CID119151001
Molecular FormulaC17H24BrN3O3
Molecular Weight398.30 g/mol
Exact Mass397.10
IUPAC Name2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethyl-3-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cc(Br)c2c(c1)OCCO2)NCC1CCOC1
InChIInChI=1S/C17H24BrN3O3/c1-2-19-17(20-9-12-3-4-22-11-12)21-10-13-7-14(18)16-15(8-13)23-5-6-24-16/h7-8,12H,2-6,9-11H2,1H3,(H2,19,20,21)
InChIKeyPPJHJVZQLHVXJU-UHFFFAOYSA-N
XLogP2.31
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 52.31
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

2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 119129837
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(cyclopropylmethyl)-3-ethylguanidine
CID 111386270
2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386956
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,3-diethylguanidine;hydroiodide
CID 110926830
2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111848935
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-cyclopropyl-3-ethylguanidine
CID 110988130
2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide
CID 110990052
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethyl-3-propylguanidine
CID 111227057
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 119149259
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382811
N-[2-[[N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927245
1-ethyl-2-[(1-methylcyclopropyl)methyl]-3-(oxolan-3-ylmethyl)guanidine
CID 119162854

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethyl-3-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethyl-3-(oxolan-3-ylmethyl)guanidine (CID 119151001) is 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethyl-3-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethyl-3-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethyl-3-(oxolan-3-ylmethyl)guanidine is CCN/C(=N\Cc1cc(Br)c2c(c1)OCCO2)NCC1CCOC1.
What is the InChIKey of 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethyl-3-(oxolan-3-ylmethyl)guanidine?
The InChIKey is PPJHJVZQLHVXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3O3/c1-2-19-17(20-9-12-3-4-22-11-12)21-10-13-7-14(18)16-15(8-13)23-5-6-24-16/h7-8,12H,2-6,9-11H2,1H3,(H2,19,20,21).
What are the key properties of 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethyl-3-(oxolan-3-ylmethyl)guanidine?
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethyl-3-(oxolan-3-ylmethyl)guanidine has a molecular weight of 398.30 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethyl-3-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 119151001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).