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

C21H27N3O4 — CID 111982039

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-methylguanidine
SMILESCCN/C(=N\CC(O)c1cccc(OC)c1)N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H27N3O4/c1-4-22-21(23-12-18(25)16-6-5-7-17(11-16)26-3)24(2)13-15-8-9-19-20(10-15)28-14-27-19/h5-11,18,25H,4,12-14H2,1-3H3,(H,22,23)
InChIKeyPHCFCUVMYHUCCY-UHFFFAOYSA-N
MW385.46 g/mol
LogP2.55
Rot. Bonds7

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

1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-methylguanidine (PubChem CID 111982039) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-methylguanidine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-methylguanidine
PubChem CID111982039
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-methylguanidine
SMILESCCN/C(=N\CC(O)c1cccc(OC)c1)N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H27N3O4/c1-4-22-21(23-12-18(25)16-6-5-7-17(11-16)26-3)24(2)13-15-8-9-19-20(10-15)28-14-27-19/h5-11,18,25H,4,12-14H2,1-3H3,(H,22,23)
InChIKeyPHCFCUVMYHUCCY-UHFFFAOYSA-N
XLogP2.55
TPSA75.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-ethyl-1-[(3-fluorophenyl)methyl]-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-methylguanidine;hydroiodide
CID 111980186
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111767557
3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111980168
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111997709
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111980216
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methylguanidine
CID 111367931
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111980234
1-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111367922
3-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-1-methylthiourea
CID 7944515
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methylguanidine;hydroiodide
CID 111319939
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine;hydroiodide
CID 111367926
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111982856

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-methylguanidine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-methylguanidine (CID 111982039) is 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-methylguanidine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-methylguanidine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-methylguanidine is CCN/C(=N\CC(O)c1cccc(OC)c1)N(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-methylguanidine?
The InChIKey is PHCFCUVMYHUCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-4-22-21(23-12-18(25)16-6-5-7-17(11-16)26-3)24(2)13-15-8-9-19-20(10-15)28-14-27-19/h5-11,18,25H,4,12-14H2,1-3H3,(H,22,23).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-methylguanidine?
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-methylguanidine has a molecular weight of 385.46 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-methylguanidine is sourced from PubChem (CID 111982039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).