1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine

C23H30N4O5 — CID 111924781

IUPAC1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine
SMILESC/N=C(\NCCOc1ccc2c(c1)OCO2)NC1CCN(c2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C23H30N4O5/c1-24-23(25-7-9-30-18-4-5-21-22(13-18)32-15-31-21)26-16-6-8-27(14-16)17-10-19(28-2)12-20(11-17)29-3/h4-5,10-13,16H,6-9,14-15H2,1-3H3,(H2,24,25,26)
InChIKeyGRAQPSSZJWWBFS-UHFFFAOYSA-N
MW442.52 g/mol
LogP2.26
Rot. Bonds8

About 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine (PubChem CID 111924781) has the molecular formula C23H30N4O5 and a molecular weight of 442.52 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine
PubChem CID111924781
Molecular FormulaC23H30N4O5
Molecular Weight442.52 g/mol
Exact Mass442.22
IUPAC Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine
SMILESC/N=C(\NCCOc1ccc2c(c1)OCO2)NC1CCN(c2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C23H30N4O5/c1-24-23(25-7-9-30-18-4-5-21-22(13-18)32-15-31-21)26-16-6-8-27(14-16)17-10-19(28-2)12-20(11-17)29-3/h4-5,10-13,16H,6-9,14-15H2,1-3H3,(H2,24,25,26)
InChIKeyGRAQPSSZJWWBFS-UHFFFAOYSA-N
XLogP2.26
TPSA85.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-yloxy)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
CID 111924780
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017198
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(3,3-dimethylbutyl)-2-methylguanidine
CID 111925025
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111924552
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-(2-methoxyethyl)-2-methylguanidine
CID 109387065
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 111925024
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111925387
1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine
CID 111925665
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111925035
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528120
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111925034
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111925527

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine (CID 111924781) is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine is C/N=C(\NCCOc1ccc2c(c1)OCO2)NC1CCN(c2cc(OC)cc(OC)c2)C1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine?
The InChIKey is GRAQPSSZJWWBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5/c1-24-23(25-7-9-30-18-4-5-21-22(13-18)32-15-31-21)26-16-6-8-27(14-16)17-10-19(28-2)12-20(11-17)29-3/h4-5,10-13,16H,6-9,14-15H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine?
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine has a molecular weight of 442.52 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine is sourced from PubChem (CID 111924781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).