1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methylguanidine

C20H25N3O3 — CID 111367931

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methylguanidine
SMILESCCN/C(=N\CCc1cccc(O)c1)N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H25N3O3/c1-3-21-20(22-10-9-15-5-4-6-17(24)11-15)23(2)13-16-7-8-18-19(12-16)26-14-25-18/h4-8,11-12,24H,3,9-10,13-14H2,1-2H3,(H,21,22)
InChIKeyJNWLKMMHJZPQFZ-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.76
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methylguanidine

1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methylguanidine (PubChem CID 111367931) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methylguanidine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methylguanidine
PubChem CID111367931
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methylguanidine
SMILESCCN/C(=N\CCc1cccc(O)c1)N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H25N3O3/c1-3-21-20(22-10-9-15-5-4-6-17(24)11-15)23(2)13-16-7-8-18-19(12-16)26-14-25-18/h4-8,11-12,24H,3,9-10,13-14H2,1-2H3,(H,21,22)
InChIKeyJNWLKMMHJZPQFZ-UHFFFAOYSA-N
XLogP2.76
TPSA66.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-hydroxyphenyl)ethyl]-1,2-dimethylguanidine
CID 119133214
N-[2-[[[1,3-benzodioxol-5-ylmethyl(methyl)amino]-(ethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide
CID 111367838
1-butyl-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methylguanidine;hydroiodide
CID 111158316
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-methylguanidine
CID 111982039
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methylguanidine;hydroiodide
CID 111319939
3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273766
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 111367860
3-ethyl-1-[(4-fluorophenyl)methyl]-2-[(3-hydroxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111307519
3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine
CID 111363625
1-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111367922
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-(2-phenylcyclopropyl)guanidine
CID 111380773
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111515525

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methylguanidine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methylguanidine (CID 111367931) is 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methylguanidine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methylguanidine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methylguanidine is CCN/C(=N\CCc1cccc(O)c1)N(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methylguanidine?
The InChIKey is JNWLKMMHJZPQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-3-21-20(22-10-9-15-5-4-6-17(24)11-15)23(2)13-16-7-8-18-19(12-16)26-14-25-18/h4-8,11-12,24H,3,9-10,13-14H2,1-2H3,(H,21,22).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methylguanidine?
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methylguanidine has a molecular weight of 355.44 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methylguanidine is sourced from PubChem (CID 111367931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).