1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-butylguanidine;hydroiodide

C14H22IN3O3 — CID 111072004

IUPAC1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-butylguanidine;hydroiodide
SMILESCCCC/N=C(\N)NCCOc1ccc2c(c1)OCO2.I
InChIInChI=1S/C14H21N3O3.HI/c1-2-3-6-16-14(15)17-7-8-18-11-4-5-12-13(9-11)20-10-19-12;/h4-5,9H,2-3,6-8,10H2,1H3,(H3,15,16,17);1H
InChIKeyFSCUQCXSLVUUFD-UHFFFAOYSA-N
MW407.25 g/mol
LogP2.12
Rot. Bonds7

About 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-butylguanidine;hydroiodide

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-butylguanidine;hydroiodide (PubChem CID 111072004) has the molecular formula C14H22IN3O3 and a molecular weight of 407.25 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-butylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-butylguanidine;hydroiodide
PubChem CID111072004
Molecular FormulaC14H22IN3O3
Molecular Weight407.25 g/mol
Exact Mass407.07
IUPAC Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-butylguanidine;hydroiodide
SMILESCCCC/N=C(\N)NCCOc1ccc2c(c1)OCO2.I
InChIInChI=1S/C14H21N3O3.HI/c1-2-3-6-16-14(15)17-7-8-18-11-4-5-12-13(9-11)20-10-19-12;/h4-5,9H,2-3,6-8,10H2,1H3,(H3,15,16,17);1H
InChIKeyFSCUQCXSLVUUFD-UHFFFAOYSA-N
XLogP2.12
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.25
LogP ≤ 52.12
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-butyl-3-ethylguanidine
CID 111151244
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(2-phenylethyl)guanidine
CID 111072013
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine
CID 111944767
2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(4-methoxyphenyl)guanidine
CID 111072001
3-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-butyl-1-methylurea
CID 112975151
ethyl N-[2-(1,3-benzodioxol-5-yloxy)ethyl]carbamate
CID 113101754
butyl 2-(1,3-benzodioxol-5-yloxy)acetate
CID 54941607
2-butyl-1-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide
CID 111057765
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111213404
2-butyl-1-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine
CID 111057766
2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-ethylphenyl)guanidine
CID 111072037
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-tert-butyl-2-methylguanidine;hydroiodide
CID 110964614

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-butylguanidine;hydroiodide?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-butylguanidine;hydroiodide (CID 111072004) is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-butylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-butylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-butylguanidine;hydroiodide is CCCC/N=C(\N)NCCOc1ccc2c(c1)OCO2.I.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-butylguanidine;hydroiodide?
The InChIKey is FSCUQCXSLVUUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3.HI/c1-2-3-6-16-14(15)17-7-8-18-11-4-5-12-13(9-11)20-10-19-12;/h4-5,9H,2-3,6-8,10H2,1H3,(H3,15,16,17);1H.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-butylguanidine;hydroiodide?
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-butylguanidine;hydroiodide has a molecular weight of 407.25 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-butylguanidine;hydroiodide is sourced from PubChem (CID 111072004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).