1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine

C19H29N3O5 — CID 111645598

IUPAC1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOC1)NCCOc1ccc2c(c1)OCO2
InChIInChI=1S/C19H29N3O5/c1-20-19(21-6-2-8-23-12-15-5-9-24-13-15)22-7-10-25-16-3-4-17-18(11-16)27-14-26-17/h3-4,11,15H,2,5-10,12-14H2,1H3,(H2,20,21,22)
InChIKeyGBLIUQBLHHLTMQ-UHFFFAOYSA-N
MW379.46 g/mol
LogP1.40
Rot. Bonds10

About 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine (PubChem CID 111645598) has the molecular formula C19H29N3O5 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
PubChem CID111645598
Molecular FormulaC19H29N3O5
Molecular Weight379.46 g/mol
Exact Mass379.21
IUPAC Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOC1)NCCOc1ccc2c(c1)OCO2
InChIInChI=1S/C19H29N3O5/c1-20-19(21-6-2-8-23-12-15-5-9-24-13-15)22-7-10-25-16-3-4-17-18(11-16)27-14-26-17/h3-4,11,15H,2,5-10,12-14H2,1H3,(H2,20,21,22)
InChIKeyGBLIUQBLHHLTMQ-UHFFFAOYSA-N
XLogP1.40
TPSA82.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647015
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642430
2-methyl-1-[4-(4-methylphenoxy)butyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645744
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643681
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-phenoxyethyl)guanidine
CID 111644452
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645568
1-[2-(3-bromophenoxy)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644374
2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645104
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647155
1-(2-ethoxyethyl)-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645564
1-(3-methoxypropyl)-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647528
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111644451

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine (CID 111645598) is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine is C/N=C(\NCCCOCC1CCOC1)NCCOc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The InChIKey is GBLIUQBLHHLTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O5/c1-20-19(21-6-2-8-23-12-15-5-9-24-13-15)22-7-10-25-16-3-4-17-18(11-16)27-14-26-17/h3-4,11,15H,2,5-10,12-14H2,1H3,(H2,20,21,22).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine has a molecular weight of 379.46 g/mol, XLogP of 1.40, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111645598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).