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

C20H25N3O4 — CID 111997709

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCC(O)c1cccc(OC)c1
InChIInChI=1S/C20H25N3O4/c1-3-21-20(22-11-14-7-8-18-19(9-14)27-13-26-18)23-12-17(24)15-5-4-6-16(10-15)25-2/h4-10,17,24H,3,11-13H2,1-2H3,(H2,21,22,23)
InChIKeySRFLQTBKWFUHDV-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.21
Rot. Bonds7

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

2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine (PubChem CID 111997709) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
PubChem CID111997709
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCC(O)c1cccc(OC)c1
InChIInChI=1S/C20H25N3O4/c1-3-21-20(22-11-14-7-8-18-19(9-14)27-13-26-18)23-12-17(24)15-5-4-6-16(10-15)25-2/h4-10,17,24H,3,11-13H2,1-2H3,(H2,21,22,23)
InChIKeySRFLQTBKWFUHDV-UHFFFAOYSA-N
XLogP2.21
TPSA84.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.21
H-Bond Donors ≤ 53
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

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111767557
1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111999466
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine
CID 111997701
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 111997715
1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111769046
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-methylguanidine
CID 111982039
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111249481
2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111997747
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111764612
methyl 3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-2-methylpropanoate
CID 111844423
1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111998953
1-(1,3-benzodioxol-5-ylmethyl)-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111845184

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine (CID 111997709) is 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine is CCN/C(=N\Cc1ccc2c(c1)OCO2)NCC(O)c1cccc(OC)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine?
The InChIKey is SRFLQTBKWFUHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-3-21-20(22-11-14-7-8-18-19(9-14)27-13-26-18)23-12-17(24)15-5-4-6-16(10-15)25-2/h4-10,17,24H,3,11-13H2,1-2H3,(H2,21,22,23).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine?
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine has a molecular weight of 371.44 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111997709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).