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

C16H27N3O3 — CID 110935047

IUPAC1,3-diethyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
SMILESCCNC(=NCCc1ccc(OC)c(OC)c1OC)NCC
InChIInChI=1S/C16H27N3O3/c1-6-17-16(18-7-2)19-11-10-12-8-9-13(20-3)15(22-5)14(12)21-4/h8-9H,6-7,10-11H2,1-5H3,(H2,17,18,19)
InChIKeyCPLREBUZTIQOFP-UHFFFAOYSA-N
MW309.41 g/mol
LogP1.83
Rot. Bonds8

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

1,3-diethyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine (PubChem CID 110935047) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is 1,3-diethyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1,3-diethyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
PubChem CID110935047
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Name1,3-diethyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
SMILESCCNC(=NCCc1ccc(OC)c(OC)c1OC)NCC
InChIInChI=1S/C16H27N3O3/c1-6-17-16(18-7-2)19-11-10-12-8-9-13(20-3)15(22-5)14(12)21-4/h8-9H,6-7,10-11H2,1-5H3,(H2,17,18,19)
InChIKeyCPLREBUZTIQOFP-UHFFFAOYSA-N
XLogP1.83
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.83
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-methylcyclopropyl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111962387
1-ethyl-3-(2-phenoxyethyl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111004677
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111589309
1-cyclohexyl-3-ethyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 110957050
1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111189157
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111396202
1-ethyl-2-(3-phenylpropyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111198420
1-ethyl-2-(2-pyridin-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111191035
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111316253
1-ethyl-3-(1-propylpiperidin-4-yl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111016956
1,3-diethyl-2-[2-(2-methoxyphenyl)ethyl]guanidine
CID 110913748
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111973516

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
The IUPAC name of 1,3-diethyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine (CID 110935047) is 1,3-diethyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1,3-diethyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
The canonical SMILES for 1,3-diethyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine is CCNC(=NCCc1ccc(OC)c(OC)c1OC)NCC.
What is the InChIKey of 1,3-diethyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
The InChIKey is CPLREBUZTIQOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-6-17-16(18-7-2)19-11-10-12-8-9-13(20-3)15(22-5)14(12)21-4/h8-9H,6-7,10-11H2,1-5H3,(H2,17,18,19).
What are the key properties of 1,3-diethyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
1,3-diethyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine has a molecular weight of 309.41 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 110935047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).