1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine

C15H21N3O2 — CID 111380119

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
SMILESC/N=C(\NCCc1ccc2c(c1)OCO2)NC1CC1C
InChIInChI=1S/C15H21N3O2/c1-10-7-12(10)18-15(16-2)17-6-5-11-3-4-13-14(8-11)20-9-19-13/h3-4,8,10,12H,5-7,9H2,1-2H3,(H2,16,17,18)
InChIKeyLENDLVQKPGSNOW-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.53
Rot. Bonds4

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine

1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine (PubChem CID 111380119) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
PubChem CID111380119
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
SMILESC/N=C(\NCCc1ccc2c(c1)OCO2)NC1CC1C
InChIInChI=1S/C15H21N3O2/c1-10-7-12(10)18-15(16-2)17-6-5-11-3-4-13-14(8-11)20-9-19-13/h3-4,8,10,12H,5-7,9H2,1-2H3,(H2,16,17,18)
InChIKeyLENDLVQKPGSNOW-UHFFFAOYSA-N
XLogP1.53
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.53
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'}

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Related Compounds

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropyl-2-methylguanidine;hydroiodide
CID 110933628
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide
CID 111776101
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111256765
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111379966
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-prop-2-ynylguanidine
CID 111379227
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-(3-cyclopropylpropyl)-2-methylguanidine;hydroiodide
CID 111797284
3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111379884
3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide;hydroiodide
CID 111381134
tert-butyl 3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465358
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111214767

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine (CID 111380119) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine is C/N=C(\NCCc1ccc2c(c1)OCO2)NC1CC1C.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine?
The InChIKey is LENDLVQKPGSNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-10-7-12(10)18-15(16-2)17-6-5-11-3-4-13-14(8-11)20-9-19-13/h3-4,8,10,12H,5-7,9H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine has a molecular weight of 275.35 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine is sourced from PubChem (CID 111380119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).