2-(1,3-benzodioxol-5-ylmethyl)-1-[(5-bromothiophen-2-yl)methyl]-3-ethylguanidine

C16H18BrN3O2S — CID 111844277

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-1-[(5-bromothiophen-2-yl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCc1ccc(Br)s1
InChIInChI=1S/C16H18BrN3O2S/c1-2-18-16(20-9-12-4-6-15(17)23-12)19-8-11-3-5-13-14(7-11)22-10-21-13/h3-7H,2,8-10H2,1H3,(H2,18,19,20)
InChIKeyUJXQVEOKHVXQSY-UHFFFAOYSA-N
MW396.31 g/mol
LogP3.49
Rot. Bonds5

About 2-(1,3-benzodioxol-5-ylmethyl)-1-[(5-bromothiophen-2-yl)methyl]-3-ethylguanidine

2-(1,3-benzodioxol-5-ylmethyl)-1-[(5-bromothiophen-2-yl)methyl]-3-ethylguanidine (PubChem CID 111844277) has the molecular formula C16H18BrN3O2S and a molecular weight of 396.31 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-[(5-bromothiophen-2-yl)methyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-1-[(5-bromothiophen-2-yl)methyl]-3-ethylguanidine
PubChem CID111844277
Molecular FormulaC16H18BrN3O2S
Molecular Weight396.31 g/mol
Exact Mass395.03
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-1-[(5-bromothiophen-2-yl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCc1ccc(Br)s1
InChIInChI=1S/C16H18BrN3O2S/c1-2-18-16(20-9-12-4-6-15(17)23-12)19-8-11-3-5-13-14(7-11)22-10-21-13/h3-7H,2,8-10H2,1H3,(H2,18,19,20)
InChIKeyUJXQVEOKHVXQSY-UHFFFAOYSA-N
XLogP3.49
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 53.49
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-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111899230
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine
CID 111226923
1-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylguanidine
CID 111844829
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(5-bromothiophen-2-yl)methyl]-2-methylguanidine
CID 111379338
1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine
CID 116511200
1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111231518
2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111843934
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine
CID 111844069
4-[[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]benzamide
CID 111845981
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-methylsulfonylethyl)guanidine
CID 111843519
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111845196
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide
CID 111843377

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-[(5-bromothiophen-2-yl)methyl]-3-ethylguanidine?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-[(5-bromothiophen-2-yl)methyl]-3-ethylguanidine (CID 111844277) is 2-(1,3-benzodioxol-5-ylmethyl)-1-[(5-bromothiophen-2-yl)methyl]-3-ethylguanidine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1-[(5-bromothiophen-2-yl)methyl]-3-ethylguanidine?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-[(5-bromothiophen-2-yl)methyl]-3-ethylguanidine is CCN/C(=N\Cc1ccc2c(c1)OCO2)NCc1ccc(Br)s1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1-[(5-bromothiophen-2-yl)methyl]-3-ethylguanidine?
The InChIKey is UJXQVEOKHVXQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O2S/c1-2-18-16(20-9-12-4-6-15(17)23-12)19-8-11-3-5-13-14(7-11)22-10-21-13/h3-7H,2,8-10H2,1H3,(H2,18,19,20).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1-[(5-bromothiophen-2-yl)methyl]-3-ethylguanidine?
2-(1,3-benzodioxol-5-ylmethyl)-1-[(5-bromothiophen-2-yl)methyl]-3-ethylguanidine has a molecular weight of 396.31 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-1-[(5-bromothiophen-2-yl)methyl]-3-ethylguanidine is sourced from PubChem (CID 111844277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).