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

C20H34N4O3 — CID 111377286

IUPAC1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN1CCCC(CN/C(=N\C)NCc2cc(OC)c(OC)c(OC)c2)C1
InChIInChI=1S/C20H34N4O3/c1-6-24-9-7-8-15(14-24)12-22-20(21-2)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)
InChIKeyXYYQIBGOAGQQOD-UHFFFAOYSA-N
MW378.52 g/mol
LogP2.11
Rot. Bonds8

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

1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111377286) has the molecular formula C20H34N4O3 and a molecular weight of 378.52 g/mol. Its IUPAC name is 1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111377286
Molecular FormulaC20H34N4O3
Molecular Weight378.52 g/mol
Exact Mass378.26
IUPAC Name1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN1CCCC(CN/C(=N\C)NCc2cc(OC)c(OC)c(OC)c2)C1
InChIInChI=1S/C20H34N4O3/c1-6-24-9-7-8-15(14-24)12-22-20(21-2)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)
InChIKeyXYYQIBGOAGQQOD-UHFFFAOYSA-N
XLogP2.11
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
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

2-methyl-1-[(1-methylpiperidin-3-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111767476
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111261058
1-[(1-ethylpiperidin-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111249876
2-methyl-1-[(4-methylcyclohexyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376220
1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376722
1-[(2-ethylphenyl)methyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine
CID 111635294
2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376591
1-[(2,4-dimethoxyphenyl)methyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111878200
1-[2-(3,5-dimethylphenyl)ethyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine
CID 111648858
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine
CID 111576817
1-(2-cyclopropylethyl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111604741
1-[(1-ethylpiperidin-3-yl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110973911

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine (CID 111377286) is 1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine is CCN1CCCC(CN/C(=N\C)NCc2cc(OC)c(OC)c(OC)c2)C1.
What is the InChIKey of 1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is XYYQIBGOAGQQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3/c1-6-24-9-7-8-15(14-24)12-22-20(21-2)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-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 378.52 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111377286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).