2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine

C19H32N4O2 — CID 111261821

IUPAC2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(O)c(OCC)c1)NCC1CCCN1CC
InChIInChI=1S/C19H32N4O2/c1-4-20-19(22-14-16-8-7-11-23(16)5-2)21-13-15-9-10-17(24)18(12-15)25-6-3/h9-10,12,16,24H,4-8,11,13-14H2,1-3H3,(H2,20,21,22)
InChIKeyGAIUNOJUTXSSKX-UHFFFAOYSA-N
MW348.49 g/mol
LogP2.33
Rot. Bonds8

About 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine

2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine (PubChem CID 111261821) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
PubChem CID111261821
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Name2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(O)c(OCC)c1)NCC1CCCN1CC
InChIInChI=1S/C19H32N4O2/c1-4-20-19(22-14-16-8-7-11-23(16)5-2)21-13-15-9-10-17(24)18(12-15)25-6-3/h9-10,12,16,24H,4-8,11,13-14H2,1-3H3,(H2,20,21,22)
InChIKeyGAIUNOJUTXSSKX-UHFFFAOYSA-N
XLogP2.33
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.33
H-Bond Donors ≤ 53
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

2-[(4-bromophenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111749913
2-benzyl-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 110953737
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111260796
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111261315
1-[3-(azepan-1-yl)propyl]-2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-ethylguanidine
CID 111325016
2-[(6-cyclopentyloxy-3-pyridinyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111261919
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-nitrophenyl)methyl]guanidine
CID 111262357
1-[1-(cyclohexylmethyl)piperidin-4-yl]-2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-ethylguanidine
CID 111993697
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111263049
1-[1-(cyclohexylmethyl)piperidin-4-yl]-2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111993696
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387408
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111263048

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The IUPAC name of 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine (CID 111261821) is 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine.
What is the SMILES notation for 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The canonical SMILES for 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine is CCN/C(=N\Cc1ccc(O)c(OCC)c1)NCC1CCCN1CC.
What is the InChIKey of 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The InChIKey is GAIUNOJUTXSSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-4-20-19(22-14-16-8-7-11-23(16)5-2)21-13-15-9-10-17(24)18(12-15)25-6-3/h9-10,12,16,24H,4-8,11,13-14H2,1-3H3,(H2,20,21,22).
What are the key properties of 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine has a molecular weight of 348.49 g/mol, XLogP of 2.33, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine is sourced from PubChem (CID 111261821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).