2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-(3-ethoxypropyl)guanidine

C17H27N3O3 — CID 111091037

IUPAC2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-(3-ethoxypropyl)guanidine
SMILESCCOCCCN/C(N)=N/CC(C)(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H27N3O3/c1-4-21-9-5-8-19-16(18)20-11-17(2,3)13-6-7-14-15(10-13)23-12-22-14/h6-7,10H,4-5,8-9,11-12H2,1-3H3,(H3,18,19,20)
InChIKeyXVQJVEWHFRNDCV-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.02
Rot. Bonds8

About 2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-(3-ethoxypropyl)guanidine

2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-(3-ethoxypropyl)guanidine (PubChem CID 111091037) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-(3-ethoxypropyl)guanidine.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-(3-ethoxypropyl)guanidine
PubChem CID111091037
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-(3-ethoxypropyl)guanidine
SMILESCCOCCCN/C(N)=N/CC(C)(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H27N3O3/c1-4-21-9-5-8-19-16(18)20-11-17(2,3)13-6-7-14-15(10-13)23-12-22-14/h6-7,10H,4-5,8-9,11-12H2,1-3H3,(H3,18,19,20)
InChIKeyXVQJVEWHFRNDCV-UHFFFAOYSA-N
XLogP2.02
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1-(3-ethoxypropyl)guanidine
CID 111080703
1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-(3-ethoxypropyl)guanidine
CID 116511199
2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1-(3-ethoxypropyl)guanidine
CID 111037664
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-ethoxypropyl)thiourea
CID 8618814
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111224355
2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-hexylguanidine;hydroiodide
CID 111805199
2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904431
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-butylguanidine;hydroiodide
CID 111072004
2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-propylguanidine
CID 111805182
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-(4-methoxyphenyl)guanidine
CID 111091065
1-butyl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine
CID 111101337
1-butyl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111101336

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-(3-ethoxypropyl)guanidine?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-(3-ethoxypropyl)guanidine (CID 111091037) is 2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-(3-ethoxypropyl)guanidine.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-(3-ethoxypropyl)guanidine?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-(3-ethoxypropyl)guanidine is CCOCCCN/C(N)=N/CC(C)(C)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-(3-ethoxypropyl)guanidine?
The InChIKey is XVQJVEWHFRNDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-4-21-9-5-8-19-16(18)20-11-17(2,3)13-6-7-14-15(10-13)23-12-22-14/h6-7,10H,4-5,8-9,11-12H2,1-3H3,(H3,18,19,20).
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-(3-ethoxypropyl)guanidine?
2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-(3-ethoxypropyl)guanidine has a molecular weight of 321.42 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-(3-ethoxypropyl)guanidine is sourced from PubChem (CID 111091037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).