3-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1,2-dimethylguanidine

C15H23N3O2 — CID 111159976

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1,2-dimethylguanidine
SMILESCCCCN(C)/C(=N\C)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H23N3O2/c1-4-5-8-18(3)15(16-2)17-10-12-6-7-13-14(9-12)20-11-19-13/h6-7,9H,4-5,8,10-11H2,1-3H3,(H,16,17)
InChIKeyMPXUPGDOLXLLPU-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.22
Rot. Bonds5

About 3-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1,2-dimethylguanidine

3-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1,2-dimethylguanidine (PubChem CID 111159976) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1,2-dimethylguanidine
PubChem CID111159976
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1,2-dimethylguanidine
SMILESCCCCN(C)/C(=N\C)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H23N3O2/c1-4-5-8-18(3)15(16-2)17-10-12-6-7-13-14(9-12)20-11-19-13/h6-7,9H,4-5,8,10-11H2,1-3H3,(H,16,17)
InChIKeyMPXUPGDOLXLLPU-UHFFFAOYSA-N
XLogP2.22
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111158988
3-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-butyl-1,2-dimethylguanidine
CID 111159605
N-(1,3-benzodioxol-5-ylmethyl)-N'-butyl-N',2,2-trimethylpropanediamide
CID 108963147
1-butyl-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethylguanidine
CID 111158753
1-butyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111159130
3-(1,3-benzodioxol-5-ylmethylamino)-N-butyl-N-methylpropanamide
CID 109022757
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-methylguanidine;hydroiodide
CID 111843337
4-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111158090
3-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-1-methylurea
CID 75444531
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-butoxyethyl)-2-methylguanidine
CID 111843704
1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111367855
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111845316

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1,2-dimethylguanidine?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1,2-dimethylguanidine (CID 111159976) is 3-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1,2-dimethylguanidine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1,2-dimethylguanidine?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1,2-dimethylguanidine is CCCCN(C)/C(=N\C)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1,2-dimethylguanidine?
The InChIKey is MPXUPGDOLXLLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-4-5-8-18(3)15(16-2)17-10-12-6-7-13-14(9-12)20-11-19-13/h6-7,9H,4-5,8,10-11H2,1-3H3,(H,16,17).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1,2-dimethylguanidine?
3-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1,2-dimethylguanidine has a molecular weight of 277.37 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1,2-dimethylguanidine is sourced from PubChem (CID 111159976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).