1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine

C20H34N4O3 — CID 111376722

IUPAC1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCC1CCN(CC)C1
InChIInChI=1S/C20H34N4O3/c1-6-21-20(22-12-15-8-9-24(7-2)14-15)23-13-16-10-17(25-3)19(27-5)18(11-16)26-4/h10-11,15H,6-9,12-14H2,1-5H3,(H2,21,22,23)
InChIKeyGBVCYBKLFMOLPA-UHFFFAOYSA-N
MW378.52 g/mol
LogP2.11
Rot. Bonds9

About 1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine

1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111376722) has the molecular formula C20H34N4O3 and a molecular weight of 378.52 g/mol. Its IUPAC name is 1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111376722
Molecular FormulaC20H34N4O3
Molecular Weight378.52 g/mol
Exact Mass378.26
IUPAC Name1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCC1CCN(CC)C1
InChIInChI=1S/C20H34N4O3/c1-6-21-20(22-12-15-8-9-24(7-2)14-15)23-13-16-10-17(25-3)19(27-5)18(11-16)26-4/h10-11,15H,6-9,12-14H2,1-5H3,(H2,21,22,23)
InChIKeyGBVCYBKLFMOLPA-UHFFFAOYSA-N
XLogP2.11
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.11
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

1-ethyl-3-[(1-propylpiperidin-4-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377296
1-ethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377010
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111200757
1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377286
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111200942
1-ethyl-3-(oxolan-2-ylmethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111139406
1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[(2-methylphenyl)methyl]guanidine
CID 111359598
2-benzyl-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110952451
1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377754
1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111258407
1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111941381
2-benzyl-1-ethyl-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 110953423

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine (CID 111376722) is 1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCC1CCN(CC)C1.
What is the InChIKey of 1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is GBVCYBKLFMOLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3/c1-6-21-20(22-12-15-8-9-24(7-2)14-15)23-13-16-10-17(25-3)19(27-5)18(11-16)26-4/h10-11,15H,6-9,12-14H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 378.52 g/mol, XLogP of 2.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111376722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).