1-(1,3-benzodioxol-5-ylmethyl)-3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine

C18H18BrN3O4 — CID 111846323

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc2c(c1)OCO2)NCc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C18H18BrN3O4/c1-20-18(21-7-11-2-3-14-15(5-11)24-9-23-14)22-8-12-4-13(19)17-16(6-12)25-10-26-17/h2-6H,7-10H2,1H3,(H2,20,21,22)
InChIKeyOVBRLWYKVMCBMW-UHFFFAOYSA-N
MW420.26 g/mol
LogP2.77
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine

1-(1,3-benzodioxol-5-ylmethyl)-3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine (PubChem CID 111846323) has the molecular formula C18H18BrN3O4 and a molecular weight of 420.26 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine
PubChem CID111846323
Molecular FormulaC18H18BrN3O4
Molecular Weight420.26 g/mol
Exact Mass419.05
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc2c(c1)OCO2)NCc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C18H18BrN3O4/c1-20-18(21-7-11-2-3-14-15(5-11)24-9-23-14)22-8-12-4-13(19)17-16(6-12)25-10-26-17/h2-6H,7-10H2,1H3,(H2,20,21,22)
InChIKeyOVBRLWYKVMCBMW-UHFFFAOYSA-N
XLogP2.77
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.26
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine
CID 111380175
1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 119149243
1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939028
1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-(cyclobutylmethyl)-2-methylguanidine
CID 119151309
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-methylguanidine;hydroiodide
CID 111843337
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2-bromo-5-fluorophenyl)methyl]-2-methylguanidine
CID 111843362
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2,5-dimethylfuran-3-yl)methyl]-2-methylguanidine
CID 111580691
1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111224124
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 55378485
1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111339861
1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111391941
1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-bromo-2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111844189

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine (CID 111846323) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine is C/N=C(\NCc1ccc2c(c1)OCO2)NCc1cc(Br)c2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine?
The InChIKey is OVBRLWYKVMCBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O4/c1-20-18(21-7-11-2-3-14-15(5-11)24-9-23-14)22-8-12-4-13(19)17-16(6-12)25-10-26-17/h2-6H,7-10H2,1H3,(H2,20,21,22).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine?
1-(1,3-benzodioxol-5-ylmethyl)-3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine has a molecular weight of 420.26 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111846323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).