2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide

C16H23BrIN3O2 — CID 110990052

IUPAC2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(Br)c2c(c1)OCO2)NC1CCCC1.I
InChIInChI=1S/C16H22BrN3O2.HI/c1-2-18-16(20-12-5-3-4-6-12)19-9-11-7-13(17)15-14(8-11)21-10-22-15;/h7-8,12H,2-6,9-10H2,1H3,(H2,18,19,20);1H
InChIKeyFQDGDVQZRDYJCM-UHFFFAOYSA-N
MW496.19 g/mol
LogP3.79
Rot. Bonds4

About 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide

2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide (PubChem CID 110990052) has the molecular formula C16H23BrIN3O2 and a molecular weight of 496.19 g/mol. Its IUPAC name is 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide
PubChem CID110990052
Molecular FormulaC16H23BrIN3O2
Molecular Weight496.19 g/mol
Exact Mass495.00
IUPAC Name2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(Br)c2c(c1)OCO2)NC1CCCC1.I
InChIInChI=1S/C16H22BrN3O2.HI/c1-2-18-16(20-12-5-3-4-6-12)19-9-11-7-13(17)15-14(8-11)21-10-22-15;/h7-8,12H,2-6,9-10H2,1H3,(H2,18,19,20);1H
InChIKeyFQDGDVQZRDYJCM-UHFFFAOYSA-N
XLogP3.79
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.19
LogP ≤ 53.79
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111848935
2-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110988591
3-[[N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111941560
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclopentyl-3-ethylguanidine
CID 110991495
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-cyclopropyl-3-ethylguanidine
CID 110988130
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 119129837
N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110955308
1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine;hydroiodide
CID 110988215
2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386956
1-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine
CID 110988216
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
1-cyclohexyl-2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111826149

Frequently Asked Questions

What is the IUPAC name of 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide (CID 110990052) is 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1cc(Br)c2c(c1)OCO2)NC1CCCC1.I.
What is the InChIKey of 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide?
The InChIKey is FQDGDVQZRDYJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O2.HI/c1-2-18-16(20-12-5-3-4-6-12)19-9-11-7-13(17)15-14(8-11)21-10-22-15;/h7-8,12H,2-6,9-10H2,1H3,(H2,18,19,20);1H.
What are the key properties of 2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide?
2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide has a molecular weight of 496.19 g/mol, XLogP of 3.79, 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-cyclopentyl-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 110990052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).