1-ethyl-3-(2-ethylbutyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine

C19H33N3O3 — CID 111891349

IUPAC1-ethyl-3-(2-ethylbutyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1OC)NCC(CC)CC
InChIInChI=1S/C19H33N3O3/c1-7-14(8-2)12-21-19(20-9-3)22-13-15-10-11-16(23-4)18(25-6)17(15)24-5/h10-11,14H,7-9,12-13H2,1-6H3,(H2,20,21,22)
InChIKeyMVGPVDUUIOFHRC-UHFFFAOYSA-N
MW351.49 g/mol
LogP3.20
Rot. Bonds10

About 1-ethyl-3-(2-ethylbutyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine

1-ethyl-3-(2-ethylbutyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine (PubChem CID 111891349) has the molecular formula C19H33N3O3 and a molecular weight of 351.49 g/mol. Its IUPAC name is 1-ethyl-3-(2-ethylbutyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-ethylbutyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine
PubChem CID111891349
Molecular FormulaC19H33N3O3
Molecular Weight351.49 g/mol
Exact Mass351.25
IUPAC Name1-ethyl-3-(2-ethylbutyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1OC)NCC(CC)CC
InChIInChI=1S/C19H33N3O3/c1-7-14(8-2)12-21-19(20-9-3)22-13-15-10-11-16(23-4)18(25-6)17(15)24-5/h10-11,14H,7-9,12-13H2,1-6H3,(H2,20,21,22)
InChIKeyMVGPVDUUIOFHRC-UHFFFAOYSA-N
XLogP3.20
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.20
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-ethyl-3-[2-(4-methylphenyl)propyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111622038
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111217062
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111174185
1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111610487
1,3-diethyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 110935047
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111174184
1-cyclopentyl-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 110989872
2-benzyl-1-ethyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 110952276
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111882896
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111007016
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111183743
1-ethyl-2-[(2-ethylphenyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111636430

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-ethylbutyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-ethylbutyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine (CID 111891349) is 1-ethyl-3-(2-ethylbutyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-ethylbutyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-ethylbutyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(OC)c(OC)c1OC)NCC(CC)CC.
What is the InChIKey of 1-ethyl-3-(2-ethylbutyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine?
The InChIKey is MVGPVDUUIOFHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O3/c1-7-14(8-2)12-21-19(20-9-3)22-13-15-10-11-16(23-4)18(25-6)17(15)24-5/h10-11,14H,7-9,12-13H2,1-6H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-(2-ethylbutyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine?
1-ethyl-3-(2-ethylbutyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine has a molecular weight of 351.49 g/mol, XLogP of 3.20, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-ethylbutyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111891349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).