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

C21H36N4O3 — CID 111260379

IUPAC1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC1CCCN1CC)NCCc1ccc(OC)c(OC)c1OC
InChIInChI=1S/C21H36N4O3/c1-6-22-21(24-15-17-9-8-14-25(17)7-2)23-13-12-16-10-11-18(26-3)20(28-5)19(16)27-4/h10-11,17H,6-9,12-15H2,1-5H3,(H2,22,23,24)
InChIKeyGFJKZESTLLQITQ-UHFFFAOYSA-N
MW392.54 g/mol
LogP2.29
Rot. Bonds10

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

1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine (PubChem CID 111260379) has the molecular formula C21H36N4O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
PubChem CID111260379
Molecular FormulaC21H36N4O3
Molecular Weight392.54 g/mol
Exact Mass392.28
IUPAC Name1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC1CCCN1CC)NCCc1ccc(OC)c(OC)c1OC
InChIInChI=1S/C21H36N4O3/c1-6-22-21(24-15-17-9-8-14-25(17)7-2)23-13-12-16-10-11-18(26-3)20(28-5)19(16)27-4/h10-11,17H,6-9,12-15H2,1-5H3,(H2,22,23,24)
InChIKeyGFJKZESTLLQITQ-UHFFFAOYSA-N
XLogP2.29
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 52.29
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-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111214164
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111837222
1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111965632
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-phenylethyl)guanidine
CID 111133997
1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111388861
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine
CID 111261899
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111260535
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111025162
2-benzyl-1-ethyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 110952276
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111938175
1,3-diethyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 110935047
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 109391942

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine (CID 111260379) is 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine is CCN/C(=N\CC1CCCN1CC)NCCc1ccc(OC)c(OC)c1OC.
What is the InChIKey of 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
The InChIKey is GFJKZESTLLQITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3/c1-6-22-21(24-15-17-9-8-14-25(17)7-2)23-13-12-16-10-11-18(26-3)20(28-5)19(16)27-4/h10-11,17H,6-9,12-15H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine has a molecular weight of 392.54 g/mol, XLogP of 2.29, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111260379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).