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

C19H20BrN3O4 — CID 111380175

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccc2c(c1)OCO2)NCc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C19H20BrN3O4/c1-21-19(22-5-4-12-2-3-15-16(7-12)25-10-24-15)23-9-13-6-14(20)18-17(8-13)26-11-27-18/h2-3,6-8H,4-5,9-11H2,1H3,(H2,21,22,23)
InChIKeyHIRXWVKLLACVES-UHFFFAOYSA-N
MW434.29 g/mol
LogP2.81
Rot. Bonds5

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

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine (PubChem CID 111380175) has the molecular formula C19H20BrN3O4 and a molecular weight of 434.29 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine
PubChem CID111380175
Molecular FormulaC19H20BrN3O4
Molecular Weight434.29 g/mol
Exact Mass433.06
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccc2c(c1)OCO2)NCc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C19H20BrN3O4/c1-21-19(22-5-4-12-2-3-15-16(7-12)25-10-24-15)23-9-13-6-14(20)18-17(8-13)26-11-27-18/h2-3,6-8H,4-5,9-11H2,1H3,(H2,21,22,23)
InChIKeyHIRXWVKLLACVES-UHFFFAOYSA-N
XLogP2.81
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 52.81
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-(1,3-benzodioxol-5-ylmethyl)-3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine
CID 111846323
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-benzyl-2-methylguanidine
CID 110954420
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119131385
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(5-bromothiophen-2-yl)methyl]-2-methylguanidine
CID 111379338
1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111339861
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111379966
1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111224124
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-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360289
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
CID 111379253
1-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111391941

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine (CID 111380175) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine is C/N=C(\NCCc1ccc2c(c1)OCO2)NCc1cc(Br)c2c(c1)OCO2.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine?
The InChIKey is HIRXWVKLLACVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O4/c1-21-19(22-5-4-12-2-3-15-16(7-12)25-10-24-15)23-9-13-6-14(20)18-17(8-13)26-11-27-18/h2-3,6-8H,4-5,9-11H2,1H3,(H2,21,22,23).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine has a molecular weight of 434.29 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111380175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).