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

C19H31N3O3 — CID 109469059

IUPAC1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCC1(CN/C(=N\C)NCc2cc(OC)c(OC)cc2OC)CCC1
InChIInChI=1S/C19H31N3O3/c1-6-19(8-7-9-19)13-22-18(20-2)21-12-14-10-16(24-4)17(25-5)11-15(14)23-3/h10-11H,6-9,12-13H2,1-5H3,(H2,20,21,22)
InChIKeyYLKIONOACFJGKY-UHFFFAOYSA-N
MW349.48 g/mol
LogP2.96
Rot. Bonds8

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

1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 109469059) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID109469059
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Name1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCC1(CN/C(=N\C)NCc2cc(OC)c(OC)cc2OC)CCC1
InChIInChI=1S/C19H31N3O3/c1-6-19(8-7-9-19)13-22-18(20-2)21-12-14-10-16(24-4)17(25-5)11-15(14)23-3/h10-11H,6-9,12-13H2,1-5H3,(H2,20,21,22)
InChIKeyYLKIONOACFJGKY-UHFFFAOYSA-N
XLogP2.96
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.96
H-Bond Donors ≤ 52
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

1-[(1-ethylcyclobutyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109468925
1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide
CID 109469406
2-methyl-1-propyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111225506
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
CID 109470554
1-[(1-ethylcyclobutyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 109469717
N-ethyl-2-[4-[[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxyphenoxy]acetamide
CID 109470800
1,2-dimethyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 110893051
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 109469297
1-[(1-ethylcyclobutyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 109470625
1-(2-ethoxyethyl)-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368190
1-[(1-ethylcyclobutyl)methyl]-3-[[1-(2-methoxyethyl)cyclopropyl]methyl]-2-methylguanidine
CID 109470520
1-[(1-ethylcyclobutyl)methyl]-3-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-2-methylguanidine
CID 109470214

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine (CID 109469059) is 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine is CCC1(CN/C(=N\C)NCc2cc(OC)c(OC)cc2OC)CCC1.
What is the InChIKey of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is YLKIONOACFJGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-6-19(8-7-9-19)13-22-18(20-2)21-12-14-10-16(24-4)17(25-5)11-15(14)23-3/h10-11H,6-9,12-13H2,1-5H3,(H2,20,21,22).
What are the key properties of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 349.48 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 109469059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).