1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine

C24H26N4O4 — CID 111844188

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(OCCOc2ccccc2)nc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H26N4O4/c1-25-24(27-14-18-7-9-21-22(13-18)32-17-31-21)28-16-19-8-10-23(26-15-19)30-12-11-29-20-5-3-2-4-6-20/h2-10,13,15H,11-12,14,16-17H2,1H3,(H2,25,27,28)
InChIKeyDEUVZAWBJOSLRN-UHFFFAOYSA-N
MW434.50 g/mol
LogP3.13
Rot. Bonds9

About 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine

1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine (PubChem CID 111844188) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine
PubChem CID111844188
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(OCCOc2ccccc2)nc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H26N4O4/c1-25-24(27-14-18-7-9-21-22(13-18)32-17-31-21)28-16-19-8-10-23(26-15-19)30-12-11-29-20-5-3-2-4-6-20/h2-10,13,15H,11-12,14,16-17H2,1H3,(H2,25,27,28)
InChIKeyDEUVZAWBJOSLRN-UHFFFAOYSA-N
XLogP3.13
TPSA86.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.13
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-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111005075
2-methyl-1-(2-phenoxyethyl)-3-[(6-propoxy-3-pyridinyl)methyl]guanidine
CID 111834161
1-[(2-fluorophenyl)methyl]-2-methyl-3-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111266290
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111005137
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine
CID 111845933
2-methyl-1-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940974
2-methyl-1-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585239
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111366806
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111380315
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine
CID 111846093
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 109408289
2-methyl-1-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193681

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine (CID 111844188) is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine is C/N=C(\NCc1ccc(OCCOc2ccccc2)nc1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine?
The InChIKey is DEUVZAWBJOSLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-25-24(27-14-18-7-9-21-22(13-18)32-17-31-21)28-16-19-8-10-23(26-15-19)30-12-11-29-20-5-3-2-4-6-20/h2-10,13,15H,11-12,14,16-17H2,1H3,(H2,25,27,28).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine?
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine has a molecular weight of 434.50 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111844188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).